Study of Dibutyltin(IV) Complex of Some Schiff Bases of Hydrazone Ligands and Their Effects as Antimicrobial, Antifungal, DFT Calculation, and Molecular Docking: Table 4

Table 4: Calculated energies and properties of L and [Sn(C₄H₉)₂LCl].


Property^a	L	[Sn(C₄H₉)₂LCl]

E (a.u.)	−873.228	−1651.734
HOMO (eV)	−5.8660	−5.6668
LUMO (eV)	−2.2392	−2.6988
E_g (eV)	3.6268	2.9680
Dipole moment (Debye)	5.2690	11.3606
I = −E_HOMO	5.8660	5.6668
A = −E_LUMO	2.2392	2.6988
χ = (I+A)/2	4.0526	4.1828
η = (I−A)/2	1.8134	1.4840
S = 1/2η	0.2757	0.3369
μ = −χ	−4.0526	−4.1828
ω = μ2/2η	4.5284	5.8948

^aE is the total energy (a.u.). Highest occupied molecular orbital (HOMO eV), lowest unoccupied molecular orbital (LUMO eV), E_g = E_LUMO − E_HOMO (energy gap eV), and dipole moment (Debye).