DFT Calculations and Molecular Docking Studies on a Chromene Derivative

Table 4

Calculated absorption wavelengths λ, excitation energies E, and oscillator strengths f using the TD-B3LYP/311++G(d,p) method in the DMSO solvent.

No.	E (eV)	λ (nm)	f (a.u)	Major contribution
1	3.36	357	0.023	H ⟶ L (99%)
2	3.91	307	0.301	H-1 ⟶ L (93%)
3	4.07	295	0.026	H-2 ⟶ L (90%)
4	4.17	288	0.005	H-3 ⟶ L (90%)
5	4.33	277	0.085	H-4 ⟶ L (87%)
6	4.77	252	0.170	H ⟶ L+1 (83%)
7	4.79	251	0.003	H-6 ⟶ LUMO (19%), H-5 ⟶ L (72%)
8	4.91	244	0.007	H ⟶ L + 2 (64%), H ⟶ L + 3 (27%)
9	4.95	242	0.045	H ⟶ L + 2 (29%), H ⟶ L + 3 (49%)
10	5.04	238	0.091	H ⟶ L + 3 (11%), H ⟶ L + 4 (40%), H ⟶ L + 9 (25%)
11	5.06	237	0.005	H-1 ⟶ L + 1 (73%)
12	5.15	233	0.007	H-2 ⟶ L + 3 (12%), H ⟶ L + 6 (11%), H ⟶ L + 9 (32%)
13	5.19	231	0.005	H ⟶ L + 5 (28%), H ⟶ L + 6 (40%)
14	5.22	230	0.035	H-6 ⟶ L (42%), H-5 ⟶ L (13%), H ⟶ L + 6 (15%)
15	5.26	228	0.015	H ⟶ L + 4 (25%), H ⟶ L + 9 (23%)
16	5.32	225	0.103	H-1 ⟶ L + 2 (50%)
17	5.36	224	0.054	H-2 ⟶ L + 1 (11%), H ⟶ L + 5 (35%), H ⟶ L + 6 (16%)
18	5.46	220	0.019	H-2 ⟶ L + 1 (42%), H-1 ⟶ L + 3 (41%)
19	5.52	217	0.085	H-2 ⟶ L + 1 (21%), H-1 ⟶ L + 3 (16%), H ⟶ L + 5 (12%)
20	5.58	215	0.031	H-3 ⟶ L + 1 (57%), H-1 ⟶ L + 4 (20%)

H: HOMO; L: LUMO.