Table 3.

Calculated quantum chemical parameters for the studied molecule; HOMO & LUMO energies, chemical hardness, chemical softness, electronegativity, and electrophilicity index.

Molecular Property	EHOMO (eV)	ELUMO (eV)	η (eV)	S (eV) −1	χ (eV)	ω (eV)	N (eV)
Definition	⎯⎯	⎯⎯	$E_L-E_H$	$\frac{1}{\mathsf{\eta }}$	$\frac{-\left({\mathrm{E}}_{\mathrm{H}}+{\mathrm{E}}_{\mathrm{L}}\right)}{2}$	$\frac{{\mathsf{\chi }}^2}{2\mathsf{\eta }}$	$\frac{{\mathrm{E}}_{\mathrm{H}}-{\mathrm{E}}_{\mathrm{H}\left(\mathrm{TCE}\right)}}{2}$
Value	−6.42	−2.24	4.18	0.24	4.33	2.25	2.95