. 2018 Mar 2;23(3):559. doi: 10.3390/molecules23030559

Table 4.

The condensed dual descriptor calculated with Mulliken atomic charges $Δ$ f $_{k}$ (M) and with NPA atomic charges $Δ$ f $_{k}$ (N), the electrophilic and nucleophilic Parr functions with Mulliken atomic charges P $_{k}^{+}$ (M) and P $_{k}^{-}$ (M) and the electrophilic and nucleophilic Parr functions with Hirshfeld (or CM5) atomic charges P $_{k}^{+}$ (H) and P $_{k}^{-}$ (H) for the Blue-G1 molecule.

Atom	$Δ$ f $_{k}$ (M)	$Δ$ f $_{k}$ (N)	P $_{k}^{+}$ (M)	P $_{k}^{-}$ (M)	P $_{k}^{+}$ (H)	P $_{k}^{-}$ (H)
1C	21.86	15.00	0.4112	−0.1674	0.2228	−0.0445
2C	9.23	8.64	0.1947	−0.0404	0.1207	0.0106
3C	8.05	7.72	0.1928	−0.0218	0.1169	0.0226
4C	−6.14	−4.69	−0.0644	0.0567	−0.0054	0.0611
5C	−5.06	−3.96	−0.0548	0.0339	−0.0043	0.0489
6C	−0.26	0.01	−0.0244	−0.0181	0.0096	0.0130
7C	−0.04	−0.23	−0.0173	−0.0168	0.0079	0.0107
8C	−0.02	0.08	−0.0039	0.0003	0.0013	0.0003
9C	−0.02	0.13	−0.0029	0.0006	0.0017	−0.0001
10C	−0.02	−0.05	0.0002	0.0001	0.0002	0.0002
11C	−0.02	−0.06	−0.0003	0.0004	0.0000	0.0004
12C	−0.10	−0.04	0.0003	0.0016	0.0003	0.0014
13C	0.00	−0.01	−0.0001	0.0000	0.0001	0.0001
14C	−12.52	−9.92	−0.1063	0.2541	0.0003	0.1435
15C	−12.95	−9.52	−0.1114	0.2506	−0.0026	0.1419
16C	−0.62	−0.35	0.1831	0.1843	0.1033	0.1175
17C	−2.11	−1.73	0.1521	0.1854	0.0895	0.1199
18C	−2.66	−3.17	−0.0041	0.1051	0.0277	0.0730
19C	−3.40	−3.58	−0.0113	0.1010	0.0224	0.0744
20C	3.27	3.56	0.1269	0.0461	0.0792	0.0502
21C	1.70	2.17	0.1183	0.0710	0.0727	0.0615
22C	−0.27	−0.03	0.0048	0.0067	0.0043	0.0074
23C	−0.23	−0.01	0.0042	0.0073	0.0074	0.0108
24C	−0.17	0.03	0.0000	0.0025	0.0004	0.0025
25C	−0.02	−0.02	0.0012	0.0015	0.0009	0.0014
26C	0.16	0.06	0.0000	−0.0009	0.0012	0.0000
27C	0.26	−0.02	0.0000	−0.0004	0.0015	−0.0004
28C	−0.01	−0.01	−0.0011	−0.0012	−0.0001	−0.0002
29C	−0.02	−0.02	−0.0006	−0.0004	0.0000	0.0000
30N	1.35	1.87	0.0288	−0.0186	0.0239	0.0086
31N	1.91	1.93	0.0313	−0.0272	0.0250	0.0041
32N	−0.07	0.14	−0.0118	−0.0209	0.0061	0.0069
33N	−0.14	0.22	−0.0071	−0.0184	0.0057	0.0079
34O	−0.07	−0.11	0.0000	0.0009	0.0000	0.0009
35O	0.00	−0.01	0.0001	0.0002	0.0002	0.0002
36O	−0.11	−0.18	0.0004	0.0017	0.0005	0.0017
37O	−0.01	−0.03	0.0008	0.0012	0.0007	0.0009
38O	−0.71	−0.66	0.0017	0.0116	0.0026	0.0119
39O	−0.02	−0.03	0.0001	0.0003	0.0003	0.0005
40O	−0.07	0.02	0.0020	0.0013	0.0018	0.0014
41O	0.00	0.04	0.0001	0.0001	0.0001	0.0001
42O	0.01	0.13	0.0005	−0.0002	0.0005	−0.0002
43O	−0.02	0.04	0.0019	0.0009	0.0013	0.0005
44O	−0.02	−0.03	0.0008	0.0011	0.0006	0.0008
45O	−0.01	−0.03	0.0000	0.0000	0.0000	0.0000
46O	−0.02	−0.12	0.0002	−0.0002	0.0001	−0.0001
47O	−0.02	−0.06	0.0003	0.0007	0.0001	0.0005