Table 12.

Analysis of molecular orbitals, their energy levels, and electron density distribution between C6H5 and C7H3N2O components of the molecule. The table provides detailed data for the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), alongside other significant orbitals.

	MO	eV	Symmetry	C6H5	C7H3N2O	Accurate Values
6	L+10	3.74	A	72	28	0.719	0.281
85	L+9	3.59	A	46	54	0.455	0.545
84	L+8	3.32	A	87	13	0.867	0.133
83	L+7	3.12	A	21	79	0.21	0.79
82	L+6	3	A	77	23	0.77	0.23
81	L+5	2.06	A	69	31	0.695	0.305
80	L+4	1.85	A	49	51	0.487	0.513
79	L+3	1.39	A	98	2	0.98	0.02
78	L+2	1.34	A	97	3	0.965	0.035
77	L+1	0.67	A	50	50	0.497	0.503
76	LUMO	−0.4	A	31	69	0.312	0.688
75	HOMO	−8.41	A	34	66	0.342	0.658
74	H–1	−9.04	A	76	24	0.761	0.239
73	H–2	−9.33	A	98	2	0.978	0.022
72	H–3	−9.33	A	99	1	0.986	0.014
71	H–4	−9.6	A	56	44	0.558	0.442
70	H–5	−10.08	A	9	91	0.087	0.913
69	H–6	−10.51	A	29	71	0.287	0.713
68	H–7	−11.37	A	8	92	0.084	0.916
67	H–8	−11.76	A	28	72	0.284	0.716
66	H–9	−11.84	A	74	26	0.74	0.26
65	H–10	−11.93	A	77	23	0.769	0.231