Molecular Orbital Energies
The orbital energies are given in eV, where 1 eV=96.49 kJ/mol.
Orbitals with very low energy are core 1s orbitals.
More antibonding orbitals than you might expect are sometimes
listed, because d orbitals are always included for heavy
atoms and p orbitals are included for H atoms.
Up spins are shown with a ^ and down spins are shown as v.
35 ----- 11.24
34 ----- 9.323
33 ----- 9.169
32 ----- 6.369
31 -^-v- 3.045
30 -^-v- 3.014
29 -^-v- 2.839
28 -^-v- 2.259
27 -^-v- 2.189
26 -^-v- 2.048
25 -^-v- 1.758
24 -^-v- 0.778
23 -^-v- 0.337
22 -^-v- -1.494
21 -^-v- -1.556
20 -^-v- -1.618
19 -^-v- -2.222
18 -^-v- -2.343
17 -^-v- -2.521
16 -^-v- -3.597
15 -^-v- -5.231
14 -^-v- -13.26
13 -^-v- -14.94
12 -^-v- -15.00
11 -^-v- -15.90
10 -^-v- -17.45
9 -^-v- -18.47
8 -^-v- -261.0 7 -^-v- -261.0
6 -^-v- -496.6 5 -^-v- -496.6
4 -^-v- -496.7 3 -^-v- -496.7
2 -^-v- -499.0 1 -^-v- -499.0
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Total Electronic Energy
The total electronic energy is a very large number, so by convention
the units are given in atomic units, that is Hartrees (H). One
Hartree is 2625.5 kJ/mol. The energy reference is for totally
dissociated atoms. In other words, the reference state is a gas
consisting of nuclei and electrons all at infinite distance from
each other. The electronic energy includes all electric
interactions and the kinetic energy of the electrons. This energy
does not include translation, rotation, or vibration of the
the molecule.
Total electronic energy = -527.7492197954 Hartrees
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