DFT Calculations and Molecular Docking Studies on a Chromene Derivative

Table 5

TD-DFT/B3LYP/6–311++G(d,p) calculations of HOMO-LUMO energy gap, chemical potential, electronegativity, global hardness, global softness, electrophilicity index, and dipole moment performed in DMSO solvent within the IEFPCM model.

Function	Value
EHOMO (eV)	−6.49
ELUMO (eV)	−2.36
ΔEHOMO−LUMO gap (eV)	4.13
EHOMO−1 (eV)	−6.91
ELUMO+1 (eV)	−1.03
ΔEHOMO−1–LUMO+1 gap (eV)	5.88
Chemical potential µ (eV)	−4.43
Electronegativity χ (eV)	4.43
Global hardness η (eV)	2.06
Global softness ζ (eV)^−1	0.24
Global electrophilicity index (ψ)	4.75
Dipole moment (debye)	11.03