Table 2: Occupation numbers (11) and differences between the highest NO “energies” (15) in [kcal·moL−1] for benzene and its derivatives, calculated within representation of “geometrically” orthogonalized atomic orbitals. For asymmetric species, the position refers to carbon atom with larger electron population. Methods: RHF/STO-3G, 6-31G*, and DFT/B3LYP/aug-cc-pVDZ.

MoleculePositionSTO-3G6-31G*Aug-cc-pVDZ

Fluorobenzeneortho 1.039 −2.5 1.033 −8.2 0.786 −7.3
meta 0.985 −7.3 0.958 −10.0 0.760 −7.5
para 1.020 −1.3 1.013 −4.2 0.778 −3.7

Anilineortho 1.057 3.8 1.073 8.2 0.803 9.0
meta 0.983 −1.4 0.949 −1.6 0.760 3.6
para 1.035 6.7 1.047 10.4 0.794 11.0

Phenolortho 1.046 5.0 1.048 3.5 0.793 3.3
meta 0.979 −3.7 0.949 −4.4 0.758 −0.9
para 1.035 4.3 1.037 4.6 0.788 4.8

Nitrobenzeneortho 0.971 −23.7 0.928 −27.2 0.738 −23.0
meta 0.999 −19.6 0.992 −20.8 0.763 −19.1
para 0.968 −20.5 0.930 −24.2 0.744 −20.6

Benzoic acidortho 0.974 −7.0 0.936 −12.2 0.737 −11.2
meta 1.005 −6.3 0.999 −8.5 0.767 −9.0
para 0.978 −7.5 0.940 −12.0 0.748 −10.9

Benzaldehydeortho 0.989 −6.7 0.954 −14.8 0.739 −14.5
meta 1.004 −6.6 0.996 −10.9 0.768 −11.9
para 0.984 −6.3 0.943 −13.1 0.746 −13.3