Table 5: NPA atomic charges at B3lyp/6-31+G(d)//B3lyp/6-31+G(d) PCM.

PC1PC2PC3PC4PC5PC6PC7PC8PC9PC10PC11PC12PC13PC14PC15PC16

C1−0.298−0.316−0.297−0.385−0.302−0.263−0.297−0.269−0.303−0.367−0.308−0.296−0.238−0.271−0.251−0.282
C2−0.147−0.106−0.152−0.057−0.052−0.056−0.057−0.049−0.061−0.061−0.126−0.151−0.096−0.088−0.067−0.073
P30.4410.4620.5910.5300.5770.6140.6480.5160.5630.5390.4840.5910.5710.6550.4740.556
C4−0.066−0.375−0.403−0.361−0.369−0.348−0.338−0.007−0.011−0.033−0.383−0.403−0.374−0.402−0.347−0.369
P50.5910.5850.5450.6270.5970.5130.4980.5610.5640.5340.6050.5440.6030.5890.6470.645
C6−0.495−0.559−0.568−0.158−0.526−0.536−0.521−0.515−0.517−0.587−0.567−0.568−0.535−0.515−0.530−0.516
N7−0.819−0.835−0.846−0.585−0.616−0.636−0.645−0.629−0.620−0.836−0.840−0.845−0.631−0.630−0.633−0.635
O8−0.562−0.702−0.706−0.662−0.692−0.697−0.693−0.535−0.539−0.545−0.698−0.705−0.698−0.707−0.699−0.704
H90.2370.2320.2360.2930.2430.2620.2450.2680.2530.2380.2320.2350.2650.2440.2630.245
H100.0100.2630.267−0.1570.2610.2640.2630.0130.0110.0180.2620.2665−0.0030.0010.0040.003
H110.2660.4200.4120.3790.5080.3630.5110.2670.2660.2660.4150.4110.2660.2640.2640.263
H120.4150.4280.4170.5070.0110.5120.0250.3660.0290.4150.4210.4170.3650.3550.3650.357
H130.4270.5040.5060.0290.3610.0060.3610.0120.3630.4180.5020.5060.5060.5040.5100.511