Electronic Structure, Nonlinear Optical Properties, and Vibrational Analysis of Gemifloxacin by Density Functional Theory

Table 1

Optimized geometrical parameters of gemifloxacin, bond length (Å), and bond angle (°).

S. no.	Optimized parameters	Bond length	Optimized parameters	Bond angle
1	F1–C25	1.3568	N9–O3–C28	108.7776
2	O2=C24	1.2292	C27–O4–H45	108.8845
3	O3–N9	1.4063	C11–N6–C14	119.7248
4	O3–C28	1.425	C11–N6–C18	120.7158
5	O4–C27	1.3734	C14–N6–C18	119.1417
6	O4–H45	0.9675	C16–N7–C17	112.2795
7	O5=C27	1.2025	C16–N7–C20	120.2429
8	N6–C11	1.4508	C17–N7–C20	125.3726
9	N6–C14	1.4014	C14–N8–C20	119.5509
10	N6–C18	1.3673	O3–N9–C19	111.185
11	N7–C16	1.4734	C22–N10–H43	109.9774
12	N7–C17	1.4695	C22–N10–H44	109.7683
13	N7–C20	1.3647	H43–N10–H44	106.2508
14	N8–C14	1.3369	N6–C11–C12	119.8908
15	N8–C20	1.3412	N6–C11–C13	119.6133
16	N9–C19	1.2761	N6–C11–H29	113.1169
17	N10–C22	1.4655	C12–C11–H29	116.832
18	N10–H43	1.0166	C13–C11–H29	117.5714
19	N10–H44	1.018	C11–C12–H30	117.0507
20	C11–C12	1.5012	C11–C12–H31	117.4329
21	C11–C13	1.5077	C13–C12–H30	117.2739
22	C11–H29	1.0867	C13–C12–H31	119.4588
23	C12–C13	1.5081	H30–C12–H31	114.7379
24	C12–H30	1.0845	C11–C13–H32	118.7106
25	C12–H31	1.0847	C11–C13–H33	117.2653
26	C13–H32	1.0853	C12–C13–H32	117.1928
27	C13–H33	1.0851	C12–C13–H33	119.3677
28	C14–C21	1.4051	H32–C13–H33	114.1386
29	C15–C16	1.5356	N6–C14–N8	116.6219
30	C15–C19	1.5101	N6–C14–C21	119.0267
31	C15–C22	1.546	N8–C14–C21	124.3514
32	C15–H34	1.095	C16–C15–C19	103.1176
33	C16–H35	1.0901	C16–C15–C22	112.5205
34	C16–H36	1.0988	C16–C15–H34	111.7457
35	C17–C19	1.5139	C19–C15–C22	111.514
36	C17–H37	1.093	C19–C15–H34	109.6012
37	C17–H38	1.0974	C22–C15–H34	108.2916
38	C18–C23	1.3673	N7–C16–C15	104.2976
39	C18–H39	1.084	N7–C16–H35	110.6862
40	C20–C25	1.428	N7–C16–H36	110.474
41	C21–C24	1.4753	C15–C16–H35	111.9643
42	C21–C26	1.4077	C15–C16–H36	111.7943
43	C22–H40	1.0995	H35–C16–H36	107.6519
44	C22–H41	1.0964	N7–C17–C19	102.8584
45	C23–C24	1.4728	N7–C17–H37	111.4483
46	C23–C27	1.4958	N7–C17–H38	112.38
47	C25–C26	1.3663	C19–C17–H37	111.6618
48	C26–H42	1.0846	C19–C17–H38	111.1651
49	C28–H46	1.0921	H37–C17–H38	107.3873
50	C28–H47	1.0954	N6–C18–C23	124.8211
51	C28–H48	1.0953	N6–C18–H39	114.179