Table 7.

Condensed Fukui function f and new descriptor (s f) for 2CQ3CALD.

Atom	Mulliken atomic charges			Fukui functions			dual descriptor	local softness
	0, 1 (N)	N +1 (-1, 2)	N-1 (1,2)	fr+	fr-	fr0	Δfr	sr+ ƒr+	sr-ƒr-	sr0 ƒr0
1 N	0.226	0.086	0.371	-0.140	-0.146	-0.143	0.006	-0.032	-0.033	-0.032
2 C	0.261	0.195	0.278	-0.066	-0.017	-0.041	-0.049	-0.015	-0.004	-0.009
3 C	0.257	0.234	0.250	-0.023	0.007	-0.008	-0.030	-0.005	0.001	-0.002
4 C	-0.381	-0.503	-0.354	-0.121	-0.027	-0.074	-0.094	-0.027	-0.006	-0.017
5 C	2.152	2.017	2.251	-0.135	-0.100	-0.117	-0.035	-0.030	-0.022	-0.026
6 C	-0.154	-0.211	-0.057	-0.057	-0.097	-0.077	0.041	-0.013	-0.022	-0.017
7 C	-0.299	-0.335	-0.259	-0.036	-0.040	-0.038	0.003	-0.008	-0.009	-0.009
8 C	-0.298	-0.322	-0.284	-0.024	-0.014	-0.019	-0.010	-0.006	-0.003	-0.004
9 C	-0.297	-0.293	-0.233	0.004	-0.064	-0.030	0.068	0.001	-0.014	-0.007
10 C	-2.180	-2.014	-2.300	0.166	0.120	0.143	0.046	0.037	0.027	0.032
11 C	-0.314	-0.345	-0.268	-0.030	-0.046	-0.038	0.016	-0.007	-0.010	-0.009
12 O	-0.185	-0.214	-0.144	-0.029	-0.041	-0.035	0.011	-0.007	-0.009	-0.008
13 Cl	0.209	0.062	0.383	-0.148	-0.173	-0.161	0.026	-0.033	-0.039	-0.036
14 H	0.190	0.124	0.245	-0.066	-0.055	-0.061	-0.011	-0.015	-0.013	-0.014
15 H	0.141	0.089	0.206	-0.052	-0.065	-0.059	0.012	-0.012	-0.015	-0.013
16 H	0.174	0.113	0.246	-0.060	-0.072	-0.066	0.012	-0.014	-0.016	-0.015
17 H	0.168	0.116	0.225	-0.053	-0.057	-0.055	0.004	-0.012	-0.013	-0.012
18 H	0.218	0.150	0.282	-0.068	-0.064	-0.066	-0.004	-0.015	-0.014	-0.015
19 H	0.113	0.052	0.162	-0.061	-0.049	-0.055	-0.012	-0.014	-0.011	-0.012