Table 3: NPA atomic charges at MP2/6-31+G(d).

PC1PC2PC3PC4PC5PC6PC7PC8PC9PC10PC11PC12PC13PC14PC15PC16

C1−0.327−0.343−0.338−0.267−0.311−0.265−0.308−0.267−0.302−0.443−0.343−0.338−0.227−0.267−0.245−0.283
C2−0.041−0.068−0.077−0.025−0.024−0.017−0.016−0.015−0.0330.017−0.068−0.077−0.061−0.064−0.041−0.045
P30.3930.5030.5840.5940.6570.6800.7040.5800.6240.6130.5030.5840.5780.6680.4750.559
C40.029−0.336−0.338−0.352−0.326−0.293−0.2680.0610.0570.033−0.335−0.338−0.322−0.361−0.280−0.314
P50.6360.6150.5310.6400.6050.5170.4850.6210.6250.5090.6140.5310.6690.6670.7130.711
C6−0.468−0.533−0.523−0.555−0.521−0.545−0.514−0.535−0.525−0.515−0.533−0.523−0.559−0.530−0.553−0.525
N7−0.893−0.903−0.904−0.646−0.655−0.683−0.690−0.675−0.663−0.896−0.903−0.904−0.676−0.671−0.677−0.677
O8−0.661−0.774−0.776−0.771−0.771−0.773−0.770−0.628−0.635−0.645−0.774−0.776−0.771−0.775−0.772−0.778
H90.2340.2320.2320.2560.2370.2570.2390.2620.2480.2330.2320.2320.2590.2390.2580.240
H10−0.0210.2590.2610.2540.2540.2570.256−0.019−0.022−0.0130.2590.261−0.037−0.036−0.029−0.030
H110.2610.4140.4130.3730.5170.3670.5220.2610.2610.2620.4140.4130.2610.2600.2590.258
H120.4210.4190.4210.515−0.0250.523−0.0060.371−0.0030.4230.4190.4210.3710.3590.3700.361
H130.4360.5130.515−0.0160.365−0.0260.365−0.0170.3670.4230.5130.5150.5140.5110.5220.521