Vibrational Spectroscopic Studies of Tenofovir Using Density Functional Theory Method

Table 4

Natural atomic charges of tenofovir.

Atom with numbering	MPA			NPA
	B3LYP/; 6-311++G(d,p)	B3LYP/; 6-31G(d,p)	B3PW91/; 6-31G(d,p)	B3LYP/; 6-311++G(d,p)	B3LYP/; 6-31G(d,p)	B3PW91/; 6-31G(d,p)
C1	−0.153	−0.124	−0.190	−0.362	−0.493	−0.511
O2	−0.527	−0.508	−0.506	−0.617	−0.599	−0.596
C3	−0.059	−0.077	−0.122	−0.184	−0.287	−0.305
C4	0.163	0.133	0.090	0.050	0.044	0.035
C5	−0.347	−0.333	−0.404	−0.577	−0.703	−0.729
N6	−0.539	−0.587	−0.602	−0.516	−0.510	−0.510
C7	0.285	0.247	0.242	0.248	0.205	0.198
N8	−0.513	−0.479	−0.516	−0.412	−0.393	−0.391
C9	0.512	0.511	0.542	0.383	0.369	0.366
N10	−0.524	−0.564	−0.596	−0.583	−0.587	−0.586
C11	0.227	0.226	0.217	0.313	0.264	0.257
N12	−0.521	−0.548	−0.568	−0.558	−0.557	−0.556
C13	0.480	0.561	0.594	0.401	0.418	0.412
C14	0.195	0.248	0.223	−0.002	0.007	0.004
N15	−0.639	−0.662	−0.709	−0.727	−0.788	−0.796
P16	1.072	1.054	1.081	2.265	2.388	2.373
O17	−0.556	−0.548	−0.564	−0.979	−1.023	−1.023
O18	−0.555	−0.552	−0.567	−0.983	−1.027	−1.027
O19	−0.550	−0.549	−0.554	−1.070	−1.092	−1.087
H20	0.137	0.129	0.156	0.204	0.238	0.247
H21	0.156	0.089	0.112	0.170	0.199	0.207
H22	0.153	0.128	0.157	0.208	0.248	0.257
H23	0.123	0.128	0.155	0.208	0.244	0.253
H24	0.113	0.223	0.260	0.259	0.295	0.301
H25	0.165	0.124	0.151	0.219	0.254	0.263
H26	0.116	0.104	0.130	0.204	0.239	0.249
H27	0.106	0.095	0.120	0.194	0.225	0.234
H28	0.122	0.127	0.159	0.203	0.238	0.246
H29	0.100	0.109	0.141	0.179	0.225	0.232
H30	0.288	0.304	0.326	0.419	0.445	0.452
H31	0.280	0.289	0.311	0.411	0.438	0.445
H32	0.353	0.349	0.362	0.514	0.537	0.541
H33	0.340	0.353	0.366	0.520	0.541	0.545