Isolation, Identification, Molecular and Electronic Structure, Vibrational Spectroscopic Investigation, and Anti-HIV-1 Activity of Karanjin Using Density Functional Theory

Table 7

(a) Fukui functions (𝑓⁺_𝑘, 𝑓⁻_𝑘), local softnesses (𝑠⁺_𝑘, 𝑠⁻_𝑘), and local electrophilicity indices (𝜔⁺_𝑘, 𝜔⁻_𝑘) for selected atomic sites of Karanjin, using the Mulliken population analysis at B3LYP/6-311G (d, p) level. (b) (All atomic sites.)

(a)

Atom number	𝑓^+𝑘	𝑓^−𝑘	𝑠^+𝑘	𝑠^−𝑘	𝜔^+𝑘	𝜔^−𝑘
C1	−0.0098	0.09366	−0.0023	0.02203	−0.0377	0.36116
C2	0.09201	−0.0089	0.02165	−0.0021	0.35482	−0.0344
C7	0.09812	−0.0179	0.02309	−0.0042	0.37838	−0.0692
C14	0.02752	0.02195	0.00648	0.00516	0.10614	0.08463
C15	0.00421	0.02187	0.00099	0.00515	0.01623	0.08434
C16	0.06111	0.02641	0.01438	0.00621	0.23566	0.10185
C17	0.00646	0.01716	0.00152	0.00404	0.02491	0.06616
C18	0.044	0.01018	0.01035	0.0024	0.16969	0.03926
C24	−0.0138	0.05979	−0.0032	0.01407	−0.053	0.23054
C25	0.05104	0.03085	0.01201	0.00726	0.19682	0.11898
C31	−0.1047	0.06052	−0.0246	0.01424	−0.4038	0.23338

(b)

Atom number	𝑀	𝑀^−	𝑀^+	𝑓^+𝑘	𝑓^−𝑘	𝑓^0𝑘	𝑠^+𝑘	𝑠^−𝑘	𝑠^0𝑘	𝜔^+𝑘	𝜔^−𝑘	𝜔^0𝑘
C1	−0.1023	−0.0925	−0.0086	−0.0098	0.09366	0.08389	−0.0023	0.02203	0.01974	−0.0377	0.36116	0.3235
C2	0.01541	−0.0766	0.00648	0.09201	−0.0089	0.08308	0.02165	−0.0021	0.01955	0.35482	−0.0344	0.32039
C3	−0.171	−0.1801	−0.1926	0.0091	−0.0217	−0.0126	0.00214	−0.0051	−0.003	0.03511	−0.0835	−0.0484
C4	0.29134	0.20787	0.22905	0.08347	−0.0623	0.02118	0.01964	−0.0147	0.00498	0.32189	−0.2402	0.08169
C5	−0.1988	−0.1379	−0.1236	−0.0609	0.07519	0.01429	−0.0143	0.01769	0.00336	−0.2348	0.28995	0.05512
C6	0.31443	0.18389	0.2206	0.13054	−0.0938	0.03671	0.03071	−0.0221	0.00864	0.5034	−0.3618	0.14157
C7	0.36424	0.26612	0.3463	0.09812	−0.0179	0.08019	0.02309	−0.0042	0.01887	0.37838	−0.0692	0.30921
C8	0.21434	0.15357	0.23516	0.06077	0.02083	0.0816	0.0143	0.0049	0.0192	0.23433	0.08032	0.31465
C9	0.01435	0.02251	0.13566	−0.0082	0.12131	0.11315	−0.0019	0.02854	0.02662	−0.0314	0.46778	0.43634
O10	−0.3576	−0.3513	−0.2938	−0.0063	0.06379	0.05753	−0.0015	0.01501	0.01354	−0.0242	0.246	0.22185
O11	−0.4282	−0.4309	−0.2719	0.00268	0.15627	0.15895	0.00063	0.03677	0.0374	0.01032	0.60263	0.61295
O12	−0.2842	−0.3904	−0.3292	0.10616	−0.045	0.06119	0.02498	−0.0106	0.0144	0.40939	−0.1734	0.23595
C13	−0.1414	−0.1257	−0.1241	−0.0157	0.01735	0.00163	−0.0037	0.00408	0.00038	−0.0606	0.06689	0.00628
C14	−0.039	−0.0665	−0.017	0.02752	0.02195	0.04947	0.00648	0.00516	0.01164	0.10614	0.08463	0.19077
C15	−0.1101	−0.1143	−0.0882	0.00421	0.02187	0.02608	0.00099	0.00515	0.00614	0.01623	0.08434	0.10057
C16	−0.0675	−0.1286	−0.0411	0.06111	0.02641	0.08752	0.01438	0.00621	0.02059	0.23566	0.10185	0.33751
C17	−0.1018	−0.1082	−0.0846	0.00646	0.01716	0.02362	0.00152	0.00404	0.00556	0.02491	0.06616	0.09107
C18	−0.0203	−0.0643	−0.0101	0.044	0.01018	0.05418	0.01035	0.0024	0.01275	0.16969	0.03926	0.20895
H19	0.17629	0.09163	0.14199	0.08465	−0.0343	0.05035	0.01992	−0.0081	0.01185	0.32644	−0.1323	0.19418
H20	0.0974	0.05258	0.13397	0.04482	0.03657	0.08139	0.01055	0.0086	0.01915	0.17285	0.14101	0.31386
H21	0.09873	0.04495	0.13962	0.05377	0.0409	0.09467	0.01265	0.00962	0.02227	0.20735	0.15772	0.36507
H22	0.09777	0.05104	0.13087	0.04674	0.0331	0.07984	0.011	0.00779	0.01878	0.18022	0.12764	0.30787
H23	0.10521	0.07289	0.12009	0.03232	0.01489	0.04721	0.0076	0.0035	0.01111	0.12464	0.0574	0.18204
C24	−0.109	−0.0952	−0.0492	−0.0138	0.05979	0.04603	−0.0032	0.01407	0.01083	−0.053	0.23054	0.1775
C25	0.08553	0.03449	0.11639	0.05104	0.03085	0.08189	0.01201	0.00726	0.01927	0.19682	0.11898	0.3158
O26	−0.3851	−0.2927	−0.2394	−0.0924	0.1457	0.05331	−0.0217	0.03428	0.01254	−0.3563	0.56187	0.20559
H27	0.12614	0.07306	0.15104	0.05309	0.0249	0.07799	0.01249	0.00586	0.01835	0.20471	0.09602	0.30074
H28	0.12425	0.06315	0.15403	0.06109	0.02978	0.09088	0.01437	0.00701	0.02138	0.23559	0.11485	0.35044
H29	0.12266	0.08408	0.13502	0.03858	0.01236	0.05093	0.00908	0.00291	0.01198	0.14876	0.04765	0.1964
H30	0.1577	0.07866	0.16266	0.07904	0.00496	0.084	0.0186	0.00117	0.01976	0.3048	0.01914	0.32394
C31	−0.202	−0.0973	−0.1414	−0.1047	0.06052	−0.0442	−0.0246	0.01424	−0.0104	−0.4038	0.23338	−0.1704
H32	0.07267	0.07634	0.15422	−0.0037	0.08155	0.07788	−0.0009	0.01919	0.01832	−0.0142	0.31449	0.30033
H33	0.18683	0.12381	0.17165	0.06302	−0.0152	0.04784	0.01483	−0.0036	0.01126	0.24303	−0.0585	0.18449
H34	0.05282	0.07183	0.1301	−0.019	0.07728	0.05826	−0.0045	0.01818	0.01371	−0.0733	0.29799	0.22467