Paper kimfis3

1. MOLEKUL NETRAL ( SERIN )
a. Rumus strukrur serin
b. Sifat kimia serin
C3H7NO3
Exact Mass: 105,04
Mol. Wt.: 105,09
m/e: 105,04 (100,0%), 106,05 (3,4%)
C, 34.29; H, 6.71; N, 13.33; O, 45.67
Boiling Point: 578,02 [K]
Melting Point: 412,75 [K]
Critical Temp: 715,03 [K]
Critical Pres: 62,99 [Bar]
Critical Vol: 269,5 [cm3/mol]
Gibbs Energy: -442,34 [kJ/mol]
Log P: -1,75
MR: 21,88 [cm3/mol]
Henry's Law: 12,95
Heat of Form: -579,24 [kJ/mol]
CLogP: -2.7422
CMR: 2.2794
A B C

Gambar. Analisis 3D pada molekul Serin model Ball and Stick. (a) molekul
Serin terdiri dari 3 buah atom O (bola merah), 7 buah atom H (bola
putih), atom N (bola biru), dan 3 buah atom C (bola abu-abu), (b)
molekul Serin dengan 5 Pasang Elektron Bebas (PEB, bola pink)
Output MM2 Minimization, Dynamics dan Properties
------------MM2 Properties------------
Warning: Some parameters are guessed (Quality = 1).
Stretch: 0.0000
Bend: 0.0016
Stretch-Bend: -0.0000
Torsion: 0.0000
Non-1,4 VDW: -1.5424
1,4 VDW: 1.3820
Total: -0.1588
cubic stretch: -2.0000
quartic stretch: 2.3330
p->dielec: 1.5000
p->dieled: 1.5000
Bond Length R(0) K(S) Energy
N-C 1.446 1.4460 5.0000 0.0000 N(1)-C(4)
N-H 1.028 1.0280 5.0000 0.0000 N(1)-H(2)
N-H 1.028 1.0280 5.0000 0.0000 N(1)-H(3)
N-Lp 0.686 0.6860 5.0000 0.0000 N(1)-
Lp(15)
C-C 1.540 1.5400 5.0000 0.0000 C(4)-C(6)
C-C 1.540 1.5400 5.0000 0.0000 C(4)-C(7)
C-H 1.122 1.1220 5.0000 0.0000 C(4)-H(5)
C-O 1.410 1.4100 5.0000 0.0000 C(6)-O(10)
C-O 1.213 1.2126 10.0000 0.0000 C(6)-O(12)
C-O 1.410 1.4100 5.0000 0.0000 C(7)-O(13)
C-H 1.122 1.1220 5.0000 0.0000 C(7)-H(8)
C-H 1.122 1.1220 5.0000 0.0000 C(7)-H(9)

O-H 0.992 0.9920 5.0000 0.0000 O(10)-
H(11)
O-Lp 0.650 0.6500 5.0000 0.0000 O(10)-
Lp(18)
O-Lp 0.650 0.6500 5.0000 0.0000 O(10)-
Lp(19)
O-H 0.992 0.9920 5.0000 0.0000 O(13)-
H(14)
O-Lp 0.650 0.6500 5.0000 0.0000 O(13)-
Lp(16)
O-Lp 0.650 0.6500 5.0000 0.0000 O(13)-
Lp(17)
Atom Pair R R# RV KV Energy (1,4)
N,O 3.757 R# 3.5600 0.0524 -0.0570 4 N(1),O(10)
N,O 2.648 R# 3.5600 0.0602 0.8021 4 N(1),O(12)
N,O 2.834 R# 3.5600 0.0524 0.2621 4 N(1),O(13)
N,H 2.699 R# 3.3200 0.0508 0.2276 4 N(1),H(8)
N,H 3.407 R# 3.3200 0.0508 -0.0594 4 N(1),H(9)
N,H 4.415 R# 2.2200 1.4000 -0.0509 N(1),H(11)
N,H 3.736 R# 2.2200 2.0000 -0.1976 N(1),H(14)
N,Lp 3.003 R# 3.0200 0.0297 -0.0346
N(1),Lp(16)
N,Lp 2.553 R# 3.0200 0.0297 0.0388
N(1),Lp(17)
N,Lp 3.930 R# 3.0200 0.0297 -0.0130
N(1),Lp(18)
N,Lp 3.930 R# 3.0200 0.0297 -0.0130
N(1),Lp(19)
C,H 3.384 R# 2.8000 0.0257 -0.0165 4 C(4),H(11)
C,H 3.284 R# 2.8500 0.0398 -0.0319 4 C(4),H(14)
C,Lp 2.485 R# 3.1000 0.0265 0.1173 4
C(4),Lp(16)

C,Lp 2.485 R# 3.1000 0.0265 0.1173 4
C(4),Lp(17)
C,Lp 2.661 R# 3.1000 0.0265 0.0191 4
C(4),Lp(18)
C,Lp 2.661 R# 3.1000 0.0265 0.0191 4
C(4),Lp(19)
C,O 2.885 R# 3.6800 0.0469 0.3000 4 C(6),O(13)
C,H 3.341 R# 2.9900 0.0387 -0.0351 4 H(2),C(6)
C,H 2.635 R# 2.9900 0.0387 -0.0013 4 H(3),C(6)
C,H 3.492 R# 3.4400 0.0455 -0.0530 4 C(6),H(8)
C,H 2.755 R# 3.4400 0.0455 0.2580 4 C(6),H(9)
C,H 3.784 R# 2.8900 0.0398 -0.0169 C(6),H(14)
C,Lp 2.525 R# 3.1400 0.0265 0.1107 4
C(6),Lp(15)
C,Lp 2.586 R# 3.1400 0.0265 0.0689
C(6),Lp(16)
C,Lp 3.059 R# 3.1400 0.0265 -0.0302
C(6),Lp(17)
C,O 3.072 R# 3.6400 0.0469 0.0647 4 C(7),O(10)
C,O 3.441 R# 3.6400 0.0539 -0.0546 4 C(7),O(12)
C,H 2.635 R# 2.9500 0.0387 -0.0125 4 H(2),C(7)
C,H 2.636 R# 2.9500 0.0387 -0.0129 4 H(3),C(7)
C,H 3.953 R# 2.8000 0.0257 -0.0071 C(7),H(11)
C,Lp 3.032 R# 3.1000 0.0265 -0.0305 4
C(7),Lp(15)
C,Lp 2.827 R# 3.1000 0.0265 -0.0176
C(7),Lp(18)
C,Lp 3.265 R# 3.1000 0.0265 -0.0290
C(7),Lp(19)
O,O 3.520 R# 3.4800 0.0500 -0.0582
O(10),O(13)
O,H 4.559 R# 1.8300 0.6000 -0.0056 H(2),O(10)
O,H 3.976 R# 1.8300 0.6000 -0.0128 H(3),O(10)
O,H 2.860 R# 3.2400 0.0485 0.0150 4 H(5),O(10)

O,H 4.108 R# 3.2400 0.0485 -0.0274 H(8),O(10)
O,H 2.754 R# 3.2400 0.0485 0.0450 H(9),O(10)
O,H 4.208 R# 1.8300 1.3000 -0.0198
O(10),H(14)
O,Lp 3.875 R# 2.9400 0.0283 -0.0116
O(10),Lp(15)
O,Lp 3.137 R# 2.9400 0.0283 -0.0299
O(10),Lp(16)
O,Lp 3.902 R# 2.9400 0.0283 -0.0111
O(10),Lp(17)
O,O 3.450 R# 3.4800 0.0574 -0.0670
O(12),O(13)
O,H 3.670 R# 1.8300 0.4000 -0.0138 H(2),O(12)
O,H 2.566 R# 1.8300 0.4000 -0.1156 H(3),O(12)
O,H 3.110 R# 3.2400 0.0557 -0.0533 4 H(5),O(12)
O,H 4.368 R# 3.2400 0.0557 -0.0223 H(8),O(12)
O,H 3.857 R# 3.2400 0.0557 -0.0407 H(9),O(12)
O,H 2.350 R# 2.1400 1.0000 -0.9658 4
H(11),O(12)
O,H 4.393 R# 1.8300 2.9500 -0.0347
O(12),H(14)
O,Lp 2.543 R# 2.9400 0.0325 0.0153
O(12),Lp(15)
O,Lp 3.078 R# 2.9400 0.0325 -0.0360
O(12),Lp(16)
O,Lp 3.451 R# 2.9400 0.0325 -0.0239
O(12),Lp(17)
O,Lp 2.669 R# 2.9400 0.0325 -0.0194 4
O(12),Lp(18)
O,Lp 2.664 R# 2.9400 0.0325 -0.0186 4
O(12),Lp(19)
O,H 3.160 R# 1.8300 0.6000 -0.0509 H(2),O(13)
O,H 2.476 R# 1.8300 0.6000 -0.2120 H(3),O(13)
O,H 3.373 R# 3.2400 0.0485 -0.0563 4 H(5),O(13)

O,H 4.175 R# 2.1400 2.2000 -0.0898
H(11),O(13)
O,Lp 3.453 R# 2.9400 0.0283 -0.0208
O(13),Lp(15)
O,Lp 3.214 R# 2.9400 0.0283 -0.0277
O(13),Lp(18)
O,Lp 3.929 R# 2.9400 0.0283 -0.0107
O(13),Lp(19)
H,H 2.390 R# 2.5500 0.0400 -0.0299 4 H(2),H(5)
H,H 2.443 R# 2.5500 0.0400 -0.0431 H(2),H(8)
H,H 3.656 R# 2.5500 0.0400 -0.0117 H(2),H(9)
H,H 5.307 R# 1.9500 0.0226 -0.0001 H(2),H(11)
H,H 3.903 R# 2.0000 0.0350 -0.0014 H(2),H(14)
H,Lp 3.509 R# 2.2500 0.0233 -0.0036
H(2),Lp(16)
H,Lp 2.833 R# 2.2500 0.0233 -0.0122
H(2),Lp(17)
H,Lp 4.668 R# 2.2500 0.0233 -0.0007
H(2),Lp(18)
H,Lp 4.668 R# 2.2500 0.0233 -0.0007
H(2),Lp(19)
H,H 2.965 R# 2.5500 0.0400 -0.0348 4 H(3),H(5)
H,H 3.010 R# 2.5500 0.0400 -0.0308 H(3),H(8)
H,H 3.658 R# 2.5500 0.0400 -0.0117 H(3),H(9)
H,H 4.510 R# 1.9500 0.0226 -0.0003 H(3),H(11)
H,H 3.375 R# 2.0000 0.0350 -0.0034 H(3),H(14)
H,Lp 2.583 R# 2.2500 0.0233 -0.0189
H(3),Lp(16)
H,Lp 2.042 R# 2.2500 0.0233 -0.0139
H(3),Lp(17)
H,Lp 4.085 R# 2.2500 0.0233 -0.0015
H(3),Lp(18)
H,Lp 4.298 R# 2.2500 0.0233 -0.0011
H(3),Lp(19)

H,H 2.518 R# 3.0000 0.0470 0.1804 4 H(5),H(8)
H,H 2.519 R# 3.0000 0.0470 0.1798 4 H(5),H(9)
H,H 3.745 R# 2.4000 0.0266 -0.0044 H(5),H(11)
H,H 4.134 R# 2.4500 0.0411 -0.0045 H(5),H(14)
H,Lp 2.249 R# 2.7000 0.0274 0.0963 4
H(5),Lp(15)
H,Lp 3.497 R# 2.7000 0.0274 -0.0141
H(5),Lp(16)
H,Lp 3.497 R# 2.7000 0.0274 -0.0141
H(5),Lp(17)
H,Lp 3.036 R# 2.7000 0.0274 -0.0257
H(5),Lp(18)
H,Lp 2.698 R# 2.7000 0.0274 -0.0320
H(5),Lp(19)
H,H 5.026 R# 2.4000 0.0266 -0.0008 H(8),H(11)
H,H 2.340 R# 2.4500 0.0411 -0.0383 4 H(8),H(14)
H,Lp 3.323 R# 2.7000 0.0274 -0.0171
H(8),Lp(15)
H,Lp 2.607 R# 2.7000 0.0274 -0.0256 4
H(8),Lp(16)
H,Lp 2.203 R# 2.7000 0.0274 0.1415 4
H(8),Lp(17)
H,Lp 3.884 R# 2.7000 0.0274 -0.0078
H(8),Lp(18)
H,Lp 4.213 R# 2.7000 0.0274 -0.0048
H(8),Lp(19)
H,H 3.664 R# 2.4000 0.0266 -0.0046 H(9),H(11)
H,H 2.340 R# 2.4500 0.0411 -0.0383 4 H(9),H(14)
H,Lp 3.920 R# 2.7000 0.0274 -0.0073
H(9),Lp(15)
H,Lp 2.203 R# 2.7000 0.0274 0.1415 4
H(9),Lp(16)
H,Lp 2.607 R# 2.7000 0.0274 -0.0256 4
H(9),Lp(17)

H,Lp 2.354 R# 2.7000 0.0274 -0.0004
H(9),Lp(18)
H,Lp 2.864 R# 2.7000 0.0274 -0.0289
H(9),Lp(19)
H,H 4.854 R# 1.8500 0.0232 -0.0002
H(11),H(14)
H,Lp 4.452 R# 2.1000 0.0155 -0.0004
H(11),Lp(15)
H,Lp 3.689 R# 2.1000 0.0155 -0.0012
H(11),Lp(16)
H,Lp 4.523 R# 2.1000 0.0155 -0.0003
H(11),Lp(17)
H,Lp 4.383 R# 2.1500 0.0240 -0.0008
H(14),Lp(15)
H,Lp 3.790 R# 2.1500 0.0240 -0.0018
H(14),Lp(18)
H,Lp 4.603 R# 2.1500 0.0240 -0.0006
H(14),Lp(19)
Lp,Lp 3.552 R# 2.4000 0.0160 -0.0034
Lp(15),Lp(16)
Lp,Lp 3.180 R# 2.4000 0.0160 -0.0064
Lp(15),Lp(17)
Lp,Lp 4.151 R# 2.4000 0.0160 -0.0013
Lp(15),Lp(18)
Lp,Lp 4.005 R# 2.4000 0.0160 -0.0017
Lp(15),Lp(19)
Lp,Lp 2.826 R# 2.4000 0.0160 -0.0116
Lp(16),Lp(18)
Lp,Lp 3.619 R# 2.4000 0.0160 -0.0030
Lp(16),Lp(19)
Lp,Lp 3.676 R# 2.4000 0.0160 -0.0028
Lp(17),Lp(18)
Lp,Lp 4.315 R# 2.4000 0.0160 -0.0011
Lp(17),Lp(19)

ATOMS Theta TZero KB EB KSB ESB
C-C-O 120.000 120.0000 0.5000 0.0000 0.12 0.0000
C(4)-C(6)-O(10)
C-C-O 119.999 120.0000 0.5000 0.0000 0.12 0.0000
C(4)-C(6)-O(12)
O-C-O119.999 120.0000 0.5000 0.0000 0.12 0.0000
O(10)-C(6)-O(12)
H-C-N 109.500 109.5000 0.5000 0.0000 0.09 -0.0000
N(1)-C(4)-H(5)
H-C-C 109.500 109.5000 0.5000 0.0000 0.09 -0.0000
H(5)-C(4)-C(6)
H-C-C 109.327 109.5000 0.5000 0.0003 0.09 -0.0000
H(5)-C(4)-C(7)
N-C-C109.500 109.5000 0.5000 0.0000 0.12 0.0000
N(1)-C(4)-C(6)
N-C-C109.500 109.5000 0.5000 0.0000 0.12 -0.0000
N(1)-C(4)-C(7)
C-C-C 109.500 109.5000 0.5000 0.0000 0.12 -0.0000
C(6)-C(4)-C(7)
H-N-H109.500 109.5000 0.5000 0.0000 H(2)-N(1)-H(3)
H-N-C109.500 109.5000 0.5000 0.0000 0.09 -0.0000
H(2)-N(1)-C(4)
H-N-Lp 109.500 109.5000 0.5000 0.0000 H(2)-N(1)-
Lp(15)
H-N-C109.500 109.5000 0.5000 0.0000 0.09 -0.0000
H(3)-N(1)-C(4)
H-N-Lp 109.327 109.5000 0.5000 0.0003 H(3)-N(1)-
Lp(15)
C-N-Lp 109.500 109.5000 0.5000 0.0000 C(4)-N(1)-
Lp(15)
H-C-H 109.327 109.5000 0.5000 0.0003 H(8)-C(7)-H(9)
H-C-C 109.500 109.5000 0.5000 0.0000 0.09 -0.0000
C(4)-C(7)-H(8)

H-C-O 109.500 109.5000 0.5000 0.0000 0.09 0.0000
H(8)-C(7)-O(13)
H-C-C 109.500 109.5000 0.5000 0.0000 0.09 0.0000
C(4)-C(7)-H(9)
H-C-O 109.500 109.5000 0.5000 0.0000 0.09 0.0000
H(9)-C(7)-O(13)
C-C-O 109.500 109.5000 0.5000 0.0000 0.12 0.0000
C(4)-C(7)-O(13)
H-O-C109.500 109.5000 0.5000 0.0000 0.09 0.0000
C(6)-O(10)-H(11)
H-O-Lp 109.500 109.5000 0.5000 0.0000 H(11)-
O(10)-Lp(18)
H-O-Lp 109.500 109.5000 0.5000 0.0000 H(11)-
O(10)-Lp(19)
C-O-Lp 109.500 109.5000 0.5000 0.0000 C(6)-
O(10)-Lp(18)
C-O-Lp 109.500 109.5000 0.5000 0.0000 C(6)-
O(10)-Lp(19)
Lp-O-Lp 109.327 109.5000 0.5000 0.0003 Lp(18)-
O(10)-Lp(19)
H-O-C109.500 109.5000 0.5000 0.0000 0.09 0.0000
C(7)-O(13)-H(14)
H-O-Lp 109.500 109.5000 0.5000 0.0000 H(14)-
O(13)-Lp(16)
H-O-Lp 109.500 109.5000 0.5000 0.0000 H(14)-
O(13)-Lp(17)
C-O-Lp 109.500 109.5000 0.5000 0.0000 C(7)-
O(13)-Lp(16)
C-O-Lp 109.500 109.5000 0.5000 0.0000 C(7)-
O(13)-Lp(17)
Lp-O-Lp 109.327 109.5000 0.5000 0.0003 Lp(16)-
O(13)-Lp(17)
ATOMSOmega V1 V2 V3 Et

H-N-C-C180.000 0.0000 0.0000 0.0000 0.0000
H(2)-N(1)-C(4)-C(6)
H-N-C-C59.929 0.0000 0.0000 0.0000 0.0000
H(2)-N(1)-C(4)-C(7)
H-N-C-H-59.929 0.0000 0.0000 0.0000 0.0000
H(2)-N(1)-C(4)-H(5)
H-N-C-C59.929 0.0000 0.0000 0.0000 0.0000
H(3)-N(1)-C(4)-C(6)
H-N-C-C-60.141 0.0000 0.0000 0.0000 0.0000
H(3)-N(1)-C(4)-C(7)
H-N-C-H180.000 0.0000 0.0000 0.0000 0.0000
H(3)-N(1)-C(4)-H(5)
Lp-N-C-C-59.929 0.0000 0.0000 0.0000 0.0000
Lp(15)-N(1)-C(4)-C(6)
Lp-N-C-C180.000 0.0000 0.0000 0.0000 0.0000
Lp(15)-N(1)-C(4)-C(7)
Lp-N-C-H60.141 0.0000 0.0000 0.0000 0.0000
Lp(15)-N(1)-C(4)-H(5)
N-C-C-O180.000 0.0000 0.0000 0.0000 0.0000
N(1)-C(4)-C(6)-O(10)
N-C-C-O0.573 0.0000 0.0000 0.0000 0.0000
N(1)-C(4)-C(6)-O(12)
C-C-C-O-59.929 0.0000 0.0000 0.0000 0.0000
C(7)-C(4)-C(6)-O(10)
C-C-C-O120.644 0.0000 0.0000 0.0000 0.0000
C(7)-C(4)-C(6)-O(12)
H-C-C-O59.929 0.0000 0.0000 0.0000 0.0000
H(5)-C(4)-C(6)-O(10)
H-C-C-O-119.498 0.0000 0.0000 0.0000 0.0000
H(5)-C(4)-C(6)-O(12)
N-C-C-O60.000 0.0000 0.0000 0.0000 0.0000
N(1)-C(4)-C(7)-O(13)
N-C-C-H-60.071 0.0000 0.0000 0.0000 0.0000
N(1)-C(4)-C(7)-H(8)

N-C-C-H-179.929 0.0000 0.0000 0.0000 0.0000
N(1)-C(4)-C(7)-H(9)
C-C-C-O-60.071 0.0000 0.0000 0.0000 0.0000
C(6)-C(4)-C(7)-O(13)
C-C-C-H179.859 0.0000 0.0000 0.0000 0.0000
C(6)-C(4)-C(7)-H(8)
C-C-C-H60.000 0.0000 0.0000 0.0000 0.0000
C(6)-C(4)-C(7)-H(9)
H-C-C-O179.965 0.0000 0.0000 0.0000 0.0000
H(5)-C(4)-C(7)-O(13)
H-C-C-H59.894 0.0000 0.0000 0.0000 0.0000
H(5)-C(4)-C(7)-H(8)
H-C-C-H-59.965 0.0000 0.0000 0.0000 0.0000
H(5)-C(4)-C(7)-H(9)
C-C-O-H180.000 0.0000 0.0000 0.0000 0.0000
C(4)-C(6)-O(10)-H(11)
C-C-O-Lp59.929 0.0000 0.0000 0.0000 0.0000
C(4)-C(6)-O(10)-Lp(18)
C-C-O-Lp-59.929 0.0000 0.0000 0.0000 0.0000
C(4)-C(6)-O(10)-Lp(19)
O-C-O-H-0.573 0.0000 0.0000 0.0000 0.0000
O(12)-C(6)-O(10)-H(11)
O-C-O-Lp-120.644 0.0000 0.0000 0.0000 0.0000
O(12)-C(6)-O(10)-Lp(18)
O-C-O-Lp119.498 0.0000 0.0000 0.0000 0.0000
O(12)-C(6)-O(10)-Lp(19)
C-C-O-H180.000 0.0000 0.0000 0.0000 0.0000
C(4)-C(7)-O(13)-H(14)
C-C-O-Lp59.929 0.0000 0.0000 0.0000 0.0000
C(4)-C(7)-O(13)-Lp(16)
C-C-O-Lp-59.929 0.0000 0.0000 0.0000 0.0000
C(4)-C(7)-O(13)-Lp(17)
H-C-O-H-59.929 0.0000 0.0000 0.0000 0.0000
H(8)-C(7)-O(13)-H(14)

H-C-O-Lp180.000 0.0000 0.0000 0.0000 0.0000
H(8)-C(7)-O(13)-Lp(16)
H-C-O-Lp60.141 0.0000 0.0000 0.0000 0.0000
H(8)-C(7)-O(13)-Lp(17)
H-C-O-H59.929 0.0000 0.0000 0.0000 0.0000
H(9)-C(7)-O(13)-H(14)
H-C-O-Lp-60.141 0.0000 0.0000 0.0000 0.0000
H(9)-C(7)-O(13)-Lp(16)
H-C-O-Lp-180.000 0.0000 0.0000 0.0000 0.0000
H(9)-C(7)-O(13)-Lp(17)
The steric energy for frame 1: -0.159 kcal/mole
------------MM2 Dynamics------------
Time Total Energy Potential Energy Temperature
0.010 -0.068 ±0.051 -0.267 ±0.051 3.51 ±1.75
1.000 10.602 ±0.070 3.831 ±0.408 119.55 ±6.27
2.000 21.312 ±0.129 6.384 ±0.840 263.58 ±13.86
3.000 29.038 ±0.128 11.521 ±0.750 309.29 ±13.11
4.000 31.549 ±0.137 14.180 ±2.079 306.68 ±34.58
5.000 29.266 ±0.134 9.724 ±1.161 345.06 ±19.35
6.000 29.121 ±0.203 13.744 ±2.215 271.52 ±40.78
7.000 30.241 ±0.192 11.829 ±0.946 325.11 ±15.35
8.000 29.275 ±0.312 13.532 ±1.775 277.97 ±27.08
9.000 29.779 ±0.346 14.976 ±2.084 261.37 ±34.69
10.000 28.803 ±0.120 12.522 ±1.611 287.47 ±28.50
11.000 28.829 ±0.195 11.760 ±1.455 301.40 ±23.99
12.000 28.937 ±0.136 13.531 ±1.540 272.02 ±28.47
13.000 28.665 ±0.245 12.044 ±0.365 293.49 ±8.24
14.000 28.827 ±0.346 11.543 ±3.430 305.19 ±58.06
15.000 28.966 ±0.353 11.615 ±2.537 306.36 ±41.42
16.000 29.504 ±0.420 11.934 ±3.354 310.25 ±57.07
17.000 29.065 ±0.520 13.442 ±2.492 275.85 ±35.90
18.000 28.691 ±0.256 10.478 ±1.857 321.57 ±30.90

19.000 29.051 ±0.164 11.543 ±3.590 309.13 ±63.94
20.000 28.645 ±0.278 11.156 ±1.372 308.80 ±24.17
------------MM2 Minimization------------
Iteration 128: Minimization terminated normally because the gradient norm is less
than the minimum gradient norm
Stretch: 0.0996
Bend: 0.2169
Stretch-Bend: 0.0148
Torsion: 0.0000
Non-1,4 VDW: -1.6501
1,4 VDW: 0.5612
Total: -0.7576
Extended Huckel Charge
N -0.280 N(1)
C 0.053 C(4)
C 0.594 C(6)
C 0.150 C(7)
O -0.218 O(10)
O -0.610 O(12)
O -0.369 O(13)
H 0.108 H(2)
H 0.110 H(3)
H 0.040 H(5)
H 0.008 H(8)
H 0.009 H(9)
H 0.205 H(11)
H 0.201 H(14)

2. ASAM ( H2SiO3 )
a. Rumus struktur HBr
b. Sifat kimia HSiO3
H2O3Si
Exact Mass: 77,98
Mol. Wt.: 78,1
m/e: 77,98 (100,0%), 78,98 (5,2%), 79,97 (3,3%)
H, 2.58; O, 61.46; Si, 35.96
CLogP: -2.603
CMR: 1.2204
Gambar. Analisis 3D pada molekul HSiO3 model Ball and Stick. (a) molekul
HBr terdiri dari 1 buah atom H (bola putih), 1 buah atom Si (bola
ungu), dan 3 buah atom O (bola merah)
------------MM2 Properties------------
Stretch: 1661.9397
Bend: 2671.5270
A B C

Torsion: 0.0000
Non-1,4 VDW: 0.6965
1,4 VDW: 29.2478
Total: 4363.4110
p->dielec: 1.5000
p->dieled: 1.5000
Si-O 1.758 1.7580 5.0000 0.0000 Si(1)-O(2)
Si-O 1.758 1.7580 5.0000 0.0000 Si(1)-O(3)
Si-O 1.758 1.7580 5.0000 0.0000 Si(1)-O(5)
Si-H 1.470 1.4700 5.0000 0.0000 Si(1)-H(7)
O-Lp 1.745 0.6500 5.0000 691.973 O(2)-
Lp(12)
O-Lp 1.837 0.6500 5.0000 969.966 O(2)-
Lp(13)
O-H 0.992 0.9920 5.0000 0.0000 O(3)-H(4)
O-Lp 0.650 0.6500 5.0000 0.0000 O(3)-Lp(8)
O-Lp 0.650 0.6500 5.0000 0.0000 O(3)-Lp(9)
O-H 0.992 0.9920 5.0000 0.0000 O(5)-H(6)
O-Lp 0.650 0.6500 5.0000 0.0000 O(5)-
Lp(10)
O-Lp 0.650 0.6500 5.0000 0.0000 O(5)-
Lp(11)
O,H 3.038 R# 1.8300 1.3000 -0.1393 4 O(2),H(4)
O,H 3.726 R# 1.8300 1.3000 -0.0411 4 O(2),H(6)
O,Lp 2.945 R# 2.9400 0.0283 -0.0331 4 O(2),Lp(8)
O,Lp 3.423 R# 2.9400 0.0283 -0.0216 4 O(2),Lp(9)
O,Lp 2.944 R# 2.9400 0.0283 -0.0331 4
O(2),Lp(10)

O,Lp 2.944 R# 2.9400 0.0283 -0.0331 4
O(2),Lp(11)
O,H 3.038 R# 1.8300 1.3000 -0.1394 4 O(3),H(6)
O,Lp 2.945 R# 2.9400 0.0283 -0.0331 4
O(3),Lp(10)
O,Lp 3.423 R# 2.9400 0.0283 -0.0216 4
O(3),Lp(11)
O,Lp 1.567 R# 2.9400 0.0283 7.7004 4
O(3),Lp(12)
O,Lp 1.514 R# 2.9400 0.0283 9.7018 4
O(3),Lp(13)
O,H 3.726 R# 1.8300 1.3000 -0.0411 4 H(4),O(5)
O,Lp 2.944 R# 2.9400 0.0283 -0.0331 4 O(5),Lp(8)
O,Lp 2.944 R# 2.9400 0.0283 -0.0331 4 O(5),Lp(9)
O,Lp 1.693 R# 2.9400 0.0283 4.3825 4
O(5),Lp(12)
O,Lp 1.730 R# 2.9400 0.0283 3.7061 4
O(5),Lp(13)
H,H 2.856 R# 2.4500 0.0411 -0.0350 4 H(4),H(7)
H,H 2.852 R# 2.4500 0.0411 -0.0352 4 H(6),H(7)
H,Lp 3.174 R# 2.7000 0.0274 -0.0233 4 H(7),Lp(8)
H,Lp 2.743 R# 2.7000 0.0274 -0.0318 4 H(7),Lp(9)
H,Lp 3.171 R# 2.7000 0.0274 -0.0233 4
H(7),Lp(10)
H,Lp 2.740 R# 2.7000 0.0274 -0.0318 4
H(7),Lp(11)
H,Lp 1.886 R# 2.7000 0.0274 1.4861 4
H(7),Lp(12)
H,Lp 1.746 R# 2.7000 0.0274 3.0536 4
H(7),Lp(13)
H,H 3.939 R# 1.9000 0.0360 -0.0010 H(4),H(6)
H,Lp 3.839 R# 2.1500 0.0240 -0.0017
H(4),Lp(10)

H,Lp 4.217 R# 2.1500 0.0240 -0.0009
H(4),Lp(11)
H,Lp 2.198 R# 2.1500 0.0240 -0.0277
H(4),Lp(12)
H,Lp 2.135 R# 2.1500 0.0240 -0.0280
H(4),Lp(13)
H,Lp 3.175 R# 2.1500 0.0240 -0.0051 H(6),Lp(8)
H,Lp 2.891 R# 2.1500 0.0240 -0.0088 H(6),Lp(9)
H,Lp 2.268 R# 2.1500 0.0240 -0.0261
H(6),Lp(12)
H,Lp 2.245 R# 2.1500 0.0240 -0.0267
H(6),Lp(13)
Lp,Lp 2.873 R# 2.4000 0.0160 -0.0108
Lp(8),Lp(10)
Lp,Lp 3.524 R# 2.4000 0.0160 -0.0035
Lp(8),Lp(11)
Lp,Lp 1.762 R# 2.4000 0.0160 0.2499
Lp(8),Lp(12)
Lp,Lp 1.770 R# 2.4000 0.0160 0.2358
Lp(8),Lp(13)
Lp,Lp 3.062 R# 2.4000 0.0160 -0.0078
Lp(9),Lp(10)
Lp,Lp 3.524 R# 2.4000 0.0160 -0.0035
Lp(9),Lp(11)
Lp,Lp 1.930 R# 2.4000 0.0160 0.0667
Lp(9),Lp(12)
Lp,Lp 1.847 R# 2.4000 0.0160 0.1344
Lp(9),Lp(13)
Lp,Lp 1.875 R# 2.4000 0.0160 0.1078
Lp(10),Lp(12)
Lp,Lp 1.958 R# 2.4000 0.0160 0.0506
Lp(10),Lp(13)
Lp,Lp 2.087 R# 2.4000 0.0160 0.0051
Lp(11),Lp(12)

Lp,Lp 2.124 R# 2.4000 0.0160 -0.0022
Lp(11),Lp(13)
O-Si-O109.500 109.5000 0.5000 0.0000 0.20 0.0000
O(3)-Si(1)-O(5)
O-Si-O109.500 109.5000 0.5000 0.0000 0.20 0.0000
O(2)-Si(1)-O(3)
O-Si-H109.500 109.5000 0.5000 0.0000 0.06 0.0000
O(3)-Si(1)-H(7)
O-Si-O109.500 109.5000 0.5000 0.0000 0.20 0.0000
O(2)-Si(1)-O(5)
O-Si-H109.327 109.5000 0.5000 0.0003 0.06 0.0000
O(5)-Si(1)-H(7)
O-Si-H109.500 109.5000 0.5000 0.0000 0.06 0.0000
O(2)-Si(1)-H(7)
H-O-Si109.500 109.5000 0.5000 0.0000 0.09 0.0000
Si(1)-O(3)-H(4)
H-O-Lp 109.500 109.5000 0.5000 0.0000 H(4)-O(3)-
Lp(8)
H-O-Lp 109.500 109.5000 0.5000 0.0000 H(4)-O(3)-
Lp(9)
Si-O-Lp 109.500 109.5000 0.5000 0.0000 Si(1)-O(3)-
Lp(8)
Si-O-Lp 109.500 109.5000 0.5000 0.0000 Si(1)-O(3)-
Lp(9)
Lp-O-Lp 109.327 109.5000 0.5000 0.0003 Lp(8)-
O(3)-Lp(9)
H-O-Si109.500 109.5000 0.5000 0.0000 0.09 0.0000
Si(1)-O(5)-H(6)
H-O-Lp 109.500 109.5000 0.5000 0.0000 H(6)-O(5)-
Lp(10)
H-O-Lp 109.500 109.5000 0.5000 0.0000 H(6)-O(5)-
Lp(11)

Si-O-Lp 109.500 109.5000 0.5000 0.0000 Si(1)-O(5)-
Lp(10)
Si-O-Lp 109.500 109.5000 0.5000 0.0000 Si(1)-O(5)-
Lp(11)
Lp-O-Lp 109.327 109.5000 0.5000 0.0003 Lp(10)-
O(5)-Lp(11)
Si-O-Lp 13.971 109.5000 0.5000 682.9248 Si(1)-O(2)-
Lp(12)
Si-O-Lp 10.119 109.5000 0.5000 847.1559 Si(1)-O(2)-
Lp(13)
Lp-O-Lp 4.618 109.5000 0.5000 1141.4453 Lp(12)-
O(2)-Lp(13)
O-Si-O-Lp50.242 0.0000 0.0000 0.0000 0.0000
O(3)-Si(1)-O(2)-Lp(12)
O-Si-O-Lp37.848 0.0000 0.0000 0.0000 0.0000
O(3)-Si(1)-O(2)-Lp(13)
O-Si-O-Lp-69.828 0.0000 0.0000 0.0000 0.0000
O(5)-Si(1)-O(2)-Lp(12)
O-Si-O-Lp-82.223 0.0000 0.0000 0.0000 0.0000
O(5)-Si(1)-O(2)-Lp(13)
H-Si-O-Lp170.313 0.0000 0.0000 0.0000 0.0000
H(7)-Si(1)-O(2)-Lp(12)
H-Si-O-Lp157.918 0.0000 0.0000 0.0000 0.0000
H(7)-Si(1)-O(2)-Lp(13)
O-Si-O-H60.000 0.0000 0.0000 0.0000 0.0000
O(2)-Si(1)-O(3)-H(4)
O-Si-O-Lp-60.071 0.0000 0.0000 0.0000 0.0000
O(2)-Si(1)-O(3)-Lp(8)
O-Si-O-Lp-179.929 0.0000 0.0000 0.0000 0.0000
O(2)-Si(1)-O(3)-Lp(9)
O-Si-O-H-179.929 0.0000 0.0000 0.0000 0.0000
O(5)-Si(1)-O(3)-H(4)

O-Si-O-Lp60.000 0.0000 0.0000 0.0000 0.0000
O(5)-Si(1)-O(3)-Lp(8)
O-Si-O-Lp-59.859 0.0000 0.0000 0.0000 0.0000
O(5)-Si(1)-O(3)-Lp(9)
H-Si-O-H-60.071 0.0000 0.0000 0.0000 0.0000
H(7)-Si(1)-O(3)-H(4)
H-Si-O-Lp179.859 0.0000 0.0000 0.0000 0.0000
H(7)-Si(1)-O(3)-Lp(8)
H-Si-O-Lp60.000 0.0000 0.0000 0.0000 0.0000
H(7)-Si(1)-O(3)-Lp(9)
O-Si-O-H180.000 0.0000 0.0000 0.0000 0.0000
O(2)-Si(1)-O(5)-H(6)
O-Si-O-Lp59.929 0.0000 0.0000 0.0000 0.0000
O(2)-Si(1)-O(5)-Lp(10)
O-Si-O-Lp-59.929 0.0000 0.0000 0.0000 0.0000
O(2)-Si(1)-O(5)-Lp(11)
O-Si-O-H59.929 0.0000 0.0000 0.0000 0.0000
O(3)-Si(1)-O(5)-H(6)
O-Si-O-Lp-60.141 0.0000 0.0000 0.0000 0.0000
O(3)-Si(1)-O(5)-Lp(10)
O-Si-O-Lp180.000 0.0000 0.0000 0.0000 0.0000
O(3)-Si(1)-O(5)-Lp(11)
H-Si-O-H-60.035 0.0000 0.0000 0.0000 0.0000
H(7)-Si(1)-O(5)-H(6)
H-Si-O-Lp179.894 0.0000 0.0000 0.0000 0.0000
H(7)-Si(1)-O(5)-Lp(10)
H-Si-O-Lp60.035 0.0000 0.0000 0.0000 0.0000
H(7)-Si(1)-O(5)-Lp(11)
The steric energy for frame 1: 4363.411 kcal/mole
------------MM2 Dynamics------------
Dynamics terminated because the molecular model is too far from equilibrium

------------MM2 Minimization------------
Warning: The number of ligands attached does not match the geometry of O
O(2)
Stretch: 0.0006
Bend: 0.0044
Torsion: 0.0000
Non-1,4 VDW: -0.1118
1,4 VDW: -0.9670
Total: -1.0734
Gambar :
Si 1.283 Si(1)
O -0.699 O(2)
O -0.058 O(3)
O -0.007 O(5)
H 0.055 H(7)
H 0.213 H(4)
H 0.213 H(6)

3. BASA ( NaOH )
a. Struktur NaOH
b. Sifat kimia NaOH
HNaO
Exact Mass: 39,99
Mol. Wt.: 40
m/e: 39,99 (100,0%)
H, 2.52; Na, 57.48; O, 40.00
CLogP: -1.745
Gambar. Analisis 3D pada molekul NaOH model Ball and Stick. (a) molekul
NaOH terdiri dari atom C (bola merah), atom H (bola putih), atom
Na (bola abu-abu), (b) molekul NaOH dengan 2 Pasang Elektron
Bebas (PEB, bola pink)
------------MM2 Properties------------
A B C

Stretch: 0.0000
Bend: 0.0003
Torsion: 0.0000
Non-1,4 VDW: 0.0000
1,4 VDW: 0.0000
Total: 0.0003
p->dielec: 1.5000
p->dieled: 1.5000
Na-O 2.180 2.1800 5.0000 0.0000 Na(1)-O(2)
O-H 0.992 0.9920 5.0000 0.0000 O(2)-H(3)
O-Lp 0.650 0.6500 5.0000 0.0000 O(2)-Lp(4)
O-Lp 0.650 0.6500 5.0000 0.0000 O(2)-Lp(5)
H-O-Na 109.500 109.5000 0.5000 0.0000 0.09 -
0.0000 Na(1)-O(2)-H(3)
H-O-Lp 109.500 109.5000 0.5000 0.0000 H(3)-O(2)-
Lp(4)
H-O-Lp 109.500 109.5000 0.5000 0.0000 H(3)-O(2)-
Lp(5)
Na-O-Lp 109.500 109.5000 0.5000 0.0000 Na(1)-
O(2)-Lp(4)
Na-O-Lp 109.500 109.5000 0.5000 0.0000 Na(1)-
O(2)-Lp(5)
Lp-O-Lp 109.327 109.5000 0.5000 0.0003 Lp(4)-
O(2)-Lp(5)

------------MM2 Minimization------------
Stretch: 0.0001
Bend: 0.0001
Torsion: 0.0000
Non-1,4 VDW: 0.0000
1,4 VDW: 0.0000
Total: 0.0002
------------MM2 Dynamics------------
Stretch: 0.0000
Bend: 0.0001
Torsion: 0.0000
Non-1,4 VDW: 0.0000
1,4 VDW: 0.0000
Total: 0.0001
Na 0.706 Na(1)
O -0.895 O(2)
H 0.190 H(3)

4. GARAM ( Na2SiO3 )
a. Struktur Na2SiO3
b. Sifat kimia Na2SiO3
Na2O3Si
Exact Mass: 121,94
Mol. Wt.: 122,06
m/e: 121,94 (100,0%), 122,94 (5,1%), 123,94 (3,4%)
Na, 37.67; O, 39.32; Si, 23.01
CLogP: -1.316
Gambar. Analisis 3D pada molekul NaBr model Ball and Stick. (a) molekul
Na2SiO3 terdiri dari 2 buah atom Na (bola abu-abu), 1 buah atom Si
(bola ungu), 3 buah atom O (bola merah)
------------MM2 Properties------------
Stretch: 0.0000
Bend: 0.0010
A B C

Torsion: 0.0000
Non-1,4 VDW: -0.0898
1,4 VDW: -0.7205
Charge/Charge: 39.6616
Total: 38.8522
p->dielec: 1.5000
p->dieled: 1.5000
Si-O 1.758 1.7580 5.0000 0.0000 Si(1)-O(2)
Si-O 1.758 1.7580 5.0000 0.0000 Si(1)-O(3)
Si-O 1.758 1.7580 5.0000 0.0000 Si(1)-O(5)
Si-H 1.470 1.4700 5.0000 0.0000 Si(1)-H(7)
O-Na 2.180 2.1800 5.0000 0.0000 O(3)-Na(4)
O-Lp 0.650 0.6500 5.0000 0.0000 O(3)-Lp(8)
O-Lp 0.650 0.6500 5.0000 0.0000 O(3)-Lp(9)
O-Na 2.180 2.1800 5.0000 0.0000 O(5)-Na(6)
O-Lp 0.650 0.6500 5.0000 0.0000 O(5)-
Lp(10)
O-Lp 0.650 0.6500 5.0000 0.0000 O(5)-
Lp(11)
O,Na 3.605 R# 3.3400 0.0890 -0.0910 4 O(2),Na(4)
O,Na 4.819 R# 3.3400 0.0890 -0.0218 4 O(2),Na(6)
O,Lp 2.945 R# 2.9400 0.0325 -0.0380 4 O(2),Lp(8)
O,Lp 3.423 R# 2.9400 0.0325 -0.0248 4 O(2),Lp(9)
O,Lp 2.944 R# 2.9400 0.0325 -0.0380 4
O(2),Lp(10)
O,Lp 2.944 R# 2.9400 0.0325 -0.0380 4
O(2),Lp(11)
O,Na 3.606 R# 3.3400 0.0774 -0.0791 4 O(3),Na(6)

O,Lp 2.945 R# 2.9400 0.0283 -0.0331 4
O(3),Lp(10)
O,Lp 3.423 R# 2.9400 0.0283 -0.0216 4
O(3),Lp(11)
Na,O 4.819 R# 3.3400 0.0774 -0.0190 4 Na(4),O(5)
Na,Na 5.581 R# 3.2000 0.1200 -0.0096
Na(4),Na(6)
Na,H 3.488 R# 3.1000 0.0751 -0.0697 4 Na(4),H(7)
Na,Lp 4.959 R# 2.8000 0.0438 -0.0032
Na(4),Lp(10)
Na,Lp 5.257 R# 2.8000 0.0438 -0.0022
Na(4),Lp(11)
O,Lp 2.944 R# 2.9400 0.0283 -0.0331 4 O(5),Lp(8)
O,Lp 2.944 R# 2.9400 0.0283 -0.0331 4 O(5),Lp(9)
Na,H 3.482 R# 3.1000 0.0751 -0.0701 4 Na(6),H(7)
Na,Lp 3.790 R# 2.8000 0.0438 -0.0154
Na(6),Lp(8)
Na,Lp 3.255 R# 2.8000 0.0438 -0.0337
Na(6),Lp(9)
H,Lp 3.174 R# 2.7000 0.0274 -0.0233 4 H(7),Lp(8)
H,Lp 2.743 R# 2.7000 0.0274 -0.0318 4 H(7),Lp(9)
H,Lp 3.171 R# 2.7000 0.0274 -0.0233 4
H(7),Lp(10)
H,Lp 2.741 R# 2.7000 0.0274 -0.0318 4
H(7),Lp(11)
Lp,Lp 2.872 R# 2.4000 0.0160 -0.0108
Lp(8),Lp(10)
Lp,Lp 3.524 R# 2.4000 0.0160 -0.0035
Lp(8),Lp(11)
Lp,Lp 3.062 R# 2.4000 0.0160 -0.0078
Lp(9),Lp(10)
Lp,Lp 3.524 R# 2.4000 0.0160 -0.0035
Lp(9),Lp(11)

O-Si-O109.500 109.5000 0.5000 0.0000 0.20 0.0000
O(2)-Si(1)-O(3)
O-Si-O109.500 109.5000 0.5000 0.0000 0.20 0.0000
O(2)-Si(1)-O(5)
O-Si-H109.500 109.5000 0.5000 0.0000 0.06 0.0000
O(2)-Si(1)-H(7)
O-Si-O109.500 109.5000 0.5000 0.0000 0.20 -0.0000
O(3)-Si(1)-O(5)
O-Si-H109.500 109.5000 0.5000 0.0000 0.06 -0.0000
O(3)-Si(1)-H(7)
O-Si-H109.327 109.5000 0.5000 0.0003 0.06 -0.0000
O(5)-Si(1)-H(7)
Na-O-Si 109.500 109.5000 0.5000 0.0000 0.12
0.0000 Si(1)-O(3)-Na(4)
Na-O-Lp 109.500 109.5000 0.5000 0.0000 Na(4)-
O(3)-Lp(8)
Na-O-Lp 109.500 109.5000 0.5000 0.0000 Na(4)-
O(3)-Lp(9)
Si-O-Lp 109.500 109.5000 0.5000 0.0000 Si(1)-O(3)-
Lp(8)
Si-O-Lp 109.500 109.5000 0.5000 0.0000 Si(1)-O(3)-
Lp(9)
Lp-O-Lp 109.327 109.5000 0.5000 0.0003 Lp(8)-
O(3)-Lp(9)
Na-O-Si 109.500 109.5000 0.5000 0.0000 0.12
0.0000 Si(1)-O(5)-Na(6)
Na-O-Lp 109.500 109.5000 0.5000 0.0000 Na(6)-
O(5)-Lp(10)
Na-O-Lp 109.500 109.5000 0.5000 0.0000 Na(6)-
O(5)-Lp(11)
Si-O-Lp 109.500 109.5000 0.5000 0.0000 Si(1)-O(5)-
Lp(10)
Si-O-Lp 109.500 109.5000 0.5000 0.0000 Si(1)-O(5)-
Lp(11)

Lp-O-Lp 109.327 109.5000 0.5000 0.0003 Lp(10)-
O(5)-Lp(11)
O-Si-O-Na59.929 0.0000 0.0000 0.0000 0.0000
O(2)-Si(1)-O(3)-Na(4)
O-Si-O-Lp-60.141 0.0000 0.0000 0.0000 0.0000
O(2)-Si(1)-O(3)-Lp(8)
O-Si-O-Lp180.000 0.0000 0.0000 0.0000 0.0000
O(2)-Si(1)-O(3)-Lp(9)
O-Si-O-Na180.000 0.0000 0.0000 0.0000 0.0000
O(5)-Si(1)-O(3)-Na(4)
O-Si-O-Lp59.929 0.0000 0.0000 0.0000 0.0000
O(5)-Si(1)-O(3)-Lp(8)
O-Si-O-Lp-59.929 0.0000 0.0000 0.0000 0.0000
O(5)-Si(1)-O(3)-Lp(9)
H-Si-O-Na-60.141 0.0000 0.0000 0.0000 0.0000
H(7)-Si(1)-O(3)-Na(4)
H-Si-O-Lp179.788 0.0000 0.0000 0.0000 0.0000
H(7)-Si(1)-O(3)-Lp(8)
H-Si-O-Lp59.929 0.0000 0.0000 0.0000 0.0000
H(7)-Si(1)-O(3)-Lp(9)
O-Si-O-Na-179.929 0.0000 0.0000 0.0000 0.0000
O(2)-Si(1)-O(5)-Na(6)
O-Si-O-Lp60.000 0.0000 0.0000 0.0000 0.0000
O(2)-Si(1)-O(5)-Lp(10)
O-Si-O-Lp-59.859 0.0000 0.0000 0.0000 0.0000
O(2)-Si(1)-O(5)-Lp(11)
O-Si-O-Na60.000 0.0000 0.0000 0.0000 0.0000
O(3)-Si(1)-O(5)-Na(6)
O-Si-O-Lp-60.071 0.0000 0.0000 0.0000 0.0000
O(3)-Si(1)-O(5)-Lp(10)
O-Si-O-Lp-179.929 0.0000 0.0000 0.0000 0.0000
O(3)-Si(1)-O(5)-Lp(11)

H-Si-O-Na-59.965 0.0000 0.0000 0.0000 0.0000
H(7)-Si(1)-O(5)-Na(6)
H-Si-O-Lp179.965 0.0000 0.0000 0.0000 0.0000
H(7)-Si(1)-O(5)-Lp(10)
H-Si-O-Lp60.106 0.0000 0.0000 0.0000 0.0000
H(7)-Si(1)-O(5)-Lp(11)
Atoms Charge1 Charge2 R EC
Na-Na 1.000 1.000 5.5814 39.662 Na(4),Na(6)
------------MM2 Dynamics------------
Warning: The number of ligands attached does not match the geometry of Na
Na(6)
Warning: The number of ligands attached does not match the geometry of Na
Na(4)
0.010 38.911 ±0.037 38.845 ±0.012 2.02 ±1.32
1.000 44.593 ±0.023 39.602 ±0.408 152.21 ±13.09
2.000 49.471 ±0.019 41.910 ±0.468 230.60 ±14.25
3.000 52.169 ±0.058 46.720 ±0.670 166.18 ±18.96
4.000 52.697 ±0.131 40.400 ±0.740 375.04 ±20.68
5.000 51.583 ±0.079 44.595 ±0.706 213.11 ±21.46
6.000 53.271 ±0.073 38.700 ±0.933 444.39 ±28.52
7.000 52.359 ±0.085 39.941 ±0.517 378.72 ±17.27
8.000 52.800 ±0.064 43.039 ±0.898 297.69 ±27.81
9.000 52.271 ±0.098 41.920 ±0.691 315.70 ±21.24
10.000 52.582 ±0.069 41.473 ±0.638 338.80 ±19.18
11.000 51.549 ±0.095 44.132 ±0.427 226.21 ±12.63
12.000 52.494 ±0.089 41.342 ±0.533 340.14 ±16.40
13.000 52.630 ±0.103 40.107 ±0.478 381.92 ±12.74
14.000 52.709 ±0.084 43.697 ±0.408 274.84 ±13.40
15.000 53.182 ±0.164 43.567 ±1.338 293.22 ±39.74
16.000 53.416 ±0.063 45.441 ±0.659 243.21 ±18.44

17.000 53.967 ±0.151 40.753 ±0.457 402.99 ±13.43
18.000 52.863 ±0.090 43.376 ±0.995 289.34 ±31.81
19.000 52.415 ±0.125 41.878 ±0.772 321.36 ±20.78
20.000 52.517 ±0.170 45.949 ±0.972 200.33 ±27.87
------------MM2 Minimization------------
Stretch: 0.0285
Bend: 0.3107
Torsion: 0.0000
Non-1,4 VDW: -0.0548
1,4 VDW: -0.6892
Charge/Charge: 33.5796
Total: 33.1919
Si 1.175 Si(1)
O -0.662 O(2)
O -0.574 O(3)
Na 0.764 Na(4)
O -0.548 O(5)
Na 0.783 Na(6)
H 0.063 H(7)

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