Job type: Single-point energy calculation
Method: Hartree-Fock (HF)
Basis set: STO-3G
SCF Type: Restricted Hartree-Fock (R...
6 C -3.42 -3.27
7 C -0.87 -0.82
8 C +3.89 +3.61
9 C +3.99 +3.98
10 C +3.77 +3.48
11 C -2.81 -2.56
12 C -2.60 -2.49
13 C -3...
31 C +1.88 +1.78
32 N +5.00 +5.00
33 H +1.00 +1.00
34 C +4.00 +4.00
35 C +3.76 +3.76
36 C +3.97 +3.96
37 C +3.52 +3.53
38 ...
56 C +2.81 +2.80
57 O -0.77 -0.49
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Job type dynemicin

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Transcript of "Job type dynemicin"

  1. 1. Job type: Single-point energy calculation Method: Hartree-Fock (HF) Basis set: STO-3G SCF Type: Restricted Hartree-Fock (RHF) Stoichiometric formula: C30H17NO9 Number of atoms: 57 Molecular multiplicity: 1 Molecular charge: 0 Dipole moment (Debye): 1603.59 E(Hartree) = -1841.3693118 E(kcal/mol) = -1155477.66 Program terminated normally: Yes -----------------ADDITIONAL INFORMATION----------------- ---Calculated Charges--- Atom Mulliken Lowdin 1 C -4.00 -4.00 2 C -4.00 -4.00 3 C -4.00 -4.00 4 C -4.00 -4.00 5 C -3.98 -3.98
  2. 2. 6 C -3.42 -3.27 7 C -0.87 -0.82 8 C +3.89 +3.61 9 C +3.99 +3.98 10 C +3.77 +3.48 11 C -2.81 -2.56 12 C -2.60 -2.49 13 C -3.96 -3.94 14 C -4.00 -3.99 15 H -1.00 -1.00 16 H -1.00 -1.00 17 H +0.98 +0.97 18 O -2.00 -1.98 19 O -2.00 -2.00 20 O -2.00 -2.00 21 O -2.00 -2.00 22 O -2.00 -2.00 23 H -1.00 -1.00 24 H -1.00 -1.00 25 H -1.00 -1.00 26 C -0.52 -0.48 27 C +2.20 +2.05 28 C +3.86 +3.79 29 C +3.94 +3.81 30 C +3.65 +3.50
  3. 3. 31 C +1.88 +1.78 32 N +5.00 +5.00 33 H +1.00 +1.00 34 C +4.00 +4.00 35 C +3.76 +3.76 36 C +3.97 +3.96 37 C +3.52 +3.53 38 C +3.21 +3.24 39 H +0.82 +0.80 40 H +0.91 +0.90 41 H +1.00 +1.00 42 C +0.06 +0.12 43 H +0.28 +0.22 44 H -0.34 -0.30 45 H -0.07 -0.07 46 C -3.63 -3.52 47 O -2.00 -2.00 48 O -1.96 -1.95 49 H +0.03 +0.07 50 O -1.23 -0.98 51 C +1.55 +1.31 52 H -0.05 +0.07 53 H -0.05 -0.05 54 H +0.16 +0.12 55 C +3.00 +3.00
  4. 4. 56 C +2.81 +2.80 57 O -0.77 -0.49

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