Table 3. Calculated energies for com­pound (I).

Total energy, TE (eV)	−22331.1678
E HOMO (eV)	–6,35
E LUMO (eV)	–2.35
Gap, ΔE (eV)	–4.0
Dipole moment, μ (Debye)	2.1062
Ionization potential, I (eV)	6.35
Electron affinity, A	2.35
Electronegativity, χ	4.35
Hardness, η	2
Electrophilicity index, ω	4.73
Softness, σ	0.5
Fraction of electron transferred, ΔN	0.66