Table 4 PE and PQ quantum chemical parameters

HOMO (at orbital number)

75

43

LUMO (at orbital number)

76

44

E_HOMO (eV)

 − 5.306

 − 3.085

E_LUMO (eV)

 − 3.280

 − 0.963

∆E (eV)

2.026

2.122

Dipole moment (Debye)

2.730

2.190

Binding energy (kal/mol)

 − 4695.753

 − 2999.686

Ionization potential (I) (eV)

5.306

3.085

Electron affinity (A) (eV)

3.280

0.963

Global hardness (η)

1.013

1.061

Global softness (б)

0.987

0.943

Absolute electronegativity (χ)

4.293

2.024

Polarizability (Л*) (A³)

78.439

27.597

Surface area (SA) (A²)

307.88

302.58

Surface volume (SV) (A³)

281.65

258.86