job type dynemicin
TRANSCRIPT
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
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
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
56 C +2.81 +2.80
57 O -0.77 -0.49