Biosensitivity and Theoretical Electronic Structure Investigations on 3-(2-Hydroxyphenyl)-2-iminothiazolidin-4-one and Its Zn²⁺ and Cd²⁺ Metal Complexes

Table 5

Various theoretical atomic charges on L1.

Atom	Mulliken	APT	Hirshfeld	NPA
C1	−0.1575	0.0588	−0.0349	−0.2161
C2	−0.3308	−0.1279	−0.0509	−0.2676
C3	0.2299	0.0248	−0.0414	−0.2060
C4	0.1652	0.1766	0.0218	0.0700
C5	−0.3925	0.4659	0.0724	0.3322
C6	−0.0108	−0.1133	−0.0514	−0.2754
H7	0.1823	0.0285	0.0482	0.2474
H8	0.1822	0.0276	0.0461	0.2471
H9	0.1915	0.0463	0.0472	0.2496
H10	0.1983	0.0469	0.0516	0.2583
O11	−0.6771	−0.7401	−0.2281	−0.6878
H12	0.5166	0.3966	0.1195	0.5068
C13	0.5192	1.0280	0.1943	0.6962
C14	−0.1232	1.0403	0.1372	0.2708
C15	−0.8349	0.0239	−0.0266	−0.6971
H16	0.2826	0.0301	0.0637	0.2940
H17	0.2787	0.0239	0.0621	0.2949
N18	0.0675	−0.8775	−0.0422	−0.5345
S19	0.4487	−0.2268	−0.0074	−0.2792
O20	−0.4159	−0.7463	−0.2682	−0.5524
N21	−0.6904	−0.7737	−0.2289	−0.6999
H22	0.3705	0.1874	0.1160	0.3902