Table 6.

Mulliken Charges , Fukui Functions and Local softness for APBPP.

Atoms	Mulliken atomic charges			Fukui Functions				Local Softness
	(N)	(N-1)	(N + 1)	fr +	fr -	fr 0	$\mathrm{\Delta }f$	sr + fr+	sr-fr-	sr0 fr0
1C	0.256	−0.235	−0.267	−0.523	0.491	−0.016	−1.014	−0.141	0.129	−0.004
2C	−0.194	0.241	0.058	0.252	−0.435	−0.092	0.687	0.068	−0.114	−0.024
4O	−0.346	−0.419	−0.571	−0.225	0.073	−0.076	−0.298	−0.060	0.019	−0.020
7C	−0.137	0.442	0.386	0.523	−0.579	−0.028	1.102	0.141	−0.152	−0.007
10C	−0.049	−0.579	−0.576	−0.527	0.53	0.001	−1.057	−0.142	0.139	0.000
11O	−0.344	−0.209	−0.297	0.047	−0.135	−0.044	0.182	0.013	−0.035	−0.012
14C	−0.053	−0.335	−0.302	−0.249	0.282	0.017	−0.531	−0.067	0.074	0.004
17C	−0.092	0.034	0.001	0.093	−0.126	−0.016	0.219	0.025	−0.033	−0.004
18C	−0.058	−0.44	−0.431	−0.373	0.382	0.004	−0.755	−0.100	0.100	0.001
21C	−0.08	0.197	0.157	0.237	−0.277	−0.020	0.514	0.064	−0.073	−0.005
22C	0.132	−0.162	−0.119	−0.251	0.294	0.022	−0.545	−0.067	0.077	0.006
25 N	−0.471	−0.419	−0.559	−0.088	−0.052	−0.070	−0.036	−0.024	−0.014	−0.018
30H	0.105	0.188	0.126	0.021	−0.083	−0.031	0.104	0.006	−0.022	−0.008
31H	0.088	0.089	0.068	−0.020	−0.001	−0.010	−0.019	−0.005	0.000	−0.003
42H	0.086	0.061	0.049	−0.037	0.025	−0.006	−0.062	−0.010	0.007	−0.002
43H	0.212	0.329	0.277	0.065	−0.117	−0.026	0.182	0.017	−0.031	−0.007
44H	0.213	0.342	0.291	0.078	−0.129	−0.026	0.207	0.021	−0.034	−0.007