Table 3.

The frontier molecular orbitals (E_HOMO and E_LUMO), energy gaps (E_gap), various molecular descriptors, electron injection energy (EIE), and hole injection energy (HIE) barriers of ferrocene derivatives calculated at B3LYP/6–31G**(LANL2DZ) level.

Parameters	L1	L2	L3	L4	dexamethasone	remdesivir	hydroxyl-chloroquine	Favipiravir
EHOMO	−5.33	−5.89	−5.83	−5.58	−6.22	−6.20	−5.57	−6.98
ELUMO	−1.56	−2.08	−1.90	−1.73	−1.39	−1.36	−1.14	−2.24
Egap	3.77	3.81	3.93	3.85	4.83	4.84	4.43	4.74
IP	5.33	5.89	5.83	5.58	6.22	6.20	5.57	6.98
EA	1.56	2.08	1.90	1.73	1.39	1.36	1.14	2.24
η	1.885	1.905	1.965	1.925	2.41	2.42	2.21	2.37
µ	−3.445	−3.985	−3.865	−3.655	−3.80	−3.78	−3.35	−4.61
S	1.414	1.546	1.483	1.449	1.29	1.28	1.26	1.47
χ	3.445	3.985	3.865	3.655	3.80	3.78	3.35	4.61
ω	3.148	4.168	3.801	3.470	4.428	4.604	4.363	4.609
HIE (Au)	0.23	0.79	0.73	0.48	1.12	1.10	0.47	1.88
EIE (Au)	2.15	1.72	1.82	3.37	3.71	3.74	3.96	2.86
HIE (Al)	1.25	1.81	1.75	1.50	2.14	2.12	1.49	2.90
EIE (Al)	2.52	2.00	2.18	2.35	2.69	2.72	2.94	1.84