Synthesis, DFT Analysis, and Evaluation of Antibacterial and Antioxidant Activities of Sulfathiazole Derivatives Combined with In Silico Molecular Docking and ADMET Predictions

Table 8

The various quantum chemical parameters of synthesized compounds.

S. no.	Compounds	Optimized energy (Hartree)	EHOMO (eV)	ELUMO (eV)	Energy Gap ΔE (eV)	Electronegativity χ (eV)	Pauling hardness η (eV)	Global softness ∑ (eV^−1)	Global electrophilicity ω (eV)	Dipole moment (Debye)
7	C9H7N3O2S	−1059.9841	−5.845345	−2.325277	3.520068	4.085311	1.760034	0.568171	4.741319	7.8488217
11a	C16H13N3O4S2	−1878.9157	−6.181719	−2.334937	3.846781	4.258328	1.923391	0.519915	4.713903	11.772033
11b	C15H11N3O4S2	−1839.5939	−6.224621	−2.359075	3.865546	4.291848	1.932773	0.517391	4.765164	11.133554