Table 3: Occupation numbers (11) and differences between the highest NO “energies” (15) in [kcal·mol−1] for benzene and its derivatives, calculated within representation of “physically” 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 1.035 −2.8 1.059 −8.7 0.984 −6.2
meta 0.981 −7.3 0.961 −9.9 0.984 −8.3
para 1.018 −1.8 1.028 −5.3 1.000 −4.5

Anilineortho 1.053 5.6 1.100 5.5 1.033 6.7
meta 0.978 −1.2 0.945 −1.1 0.989 2.2
para 1.034 6.3 1.068 8.2 1.019 9.5

Phenolortho 1.041 4.5 1.068 2.2 1.014 3.8
meta 0.975 −3.9 0.947 −4.7 0.983 −1.7
para 1.033 3.8 1.056 3.5 1.016 4.3

Nitrobenzeneortho 0.959 −23.6 0.900 −26.5 0.910 −21.5
meta 0.998 −19.6 1.013 −21.1 0.992 −20.0
para 0.963 −21.1 0.927 −25.5 0.945 −21.8

Benzoic acidortho 0.967 −7.3 0.920 −12.3 0.945 −11.3
meta 1.007 −6.3 1.023 −8.6 0.997 −9.4
para 0.976 −7.8 0.942 −12.8 0.955 −11.9

Benzaldehydeortho 0.986 −7.0 0.959 −15.0 0.959 −14.7
meta 1.004 −6.5 1.016 −10.8 0.997 −12.2
para 0.982 −6.6 0.947 −13.7 0.956 −14.0