TABLE 5.

Frontier orbital energies, HOMO-LUMO gap and the KID descriptors for the studied molecules (all in eV).

Molecule	HOMO	LUMO	SOMO	H-L gap	J I	J A	J HL	∆SL
MOL1	−7.27	−3.71	−3.40	3.56	0.280	0.588	0.652	0.307
MOL2	−6.91	−1.18	−1.05	5.73	0.216	0.126	0.250	0.138
MOL3	−6.14	−1.90	−1.67	4.25	0.714	0.373	0.805	0.225
MOL4	−7.08	−2.20	−1.89	4.88	0.119	0.414	0.431	0.309
MOL5	−5.68	−1.23	−1.06	4.45	0.275	0.324	0.425	0.173