Table 7.

Calculated energy values by B3LYP/6-311G (d,p) level.

Parameters	Ia	Ib
EHOMO (eV)	−4.502	−4.45
ELUMO (eV)	−2.162	−2.078
Ionization potential (I) (I = -EHOMO) (eV)	4.502	4.45
Electron affinity (A) (A = -ELUMO) (eV)	2.162	2.078
Energy gap (ΔE) (eV)	2.34	2.372
Electronegativity (χ) ($\chi =\frac{(I+A)}{2}$) (eV)	3.332	3.264
Chemical potential (μ) ($\mu =-\frac{(I+A)}{2}$) (eV)	−3.332	−3.264
Chemical hardness (η) ($\eta =\frac{(I-A)}{2}$) (eV)	1.17	1.186
Chemical softness (S) ($S=\frac{1}{2\eta }$) (eV)	0.427	0.422
Electrophilicity index (ω) ($\omega =\frac{{\mu }^2}{2\eta }$) (eV)	4.745	4.491
log P	3.68	3.29
Dipole moment (debye)	1.863	1.982