Isolation, Identification, Molecular and Electronic Structure, Vibrational Spectroscopic Investigation, and Anti-HIV-1 Activity of Karanjin Using Density Functional Theory

Table 6

Calculated 𝜀_HOMO, 𝜀_LUMO, energy band gap (𝜀_𝐿−𝜀_𝐻), chemical potential (𝜇), electronegativity (𝜒), global hardness (𝜂), global softness (𝑆), and global electrophilicity index (𝜔) for Karanjin at B3LYP/6-311G (d, p) level.

Karanjin	𝜀𝐻	𝜀𝐿	𝜀𝐿−𝜀𝐻	𝜒	𝜇	𝜂	𝑆	𝜔
A	−6.17377	−1.92332	4.25045	4.04854	−4.04854	2.12523	0.23527	3.85622