Atom number | Atomic charges | Natural charges | ||||
B3LYP/ 6-311++G(d,p) | MN15/ def2TZVPP | wB97XD/ def2TZVPP | B3LYP/6-311++ G(d,p) Natural | MN15/def2TZVPP Natural | wB97XD/def2TZVPP Natural | |
C1 | 0.440381 | 0.013647 | 0.125777 | −0.0376 | −0.02751 | −0.02921 |
C4 | 0.597027 | 0.050311 | −0.088254 | −0.05942 | −0.04835 | −0.04646 |
Cl11 | 0.426522 | −0.070622 | −0.086846 | 0.00104 | −0.00852 | −0.00639 |
C13 | 0.09155 | 0.263542 | 0.137252 | 0.29928 | 0.30301 | 0.30812 |
C14 | −0.088274 | 0.176127 | 0.248832 | 0.45549 | 0.43878 | 0.44416 |
C15 | 0.155828 | 0.195083 | 0.353153 | 0.60672 | 0.5682 | 0.57236 |
N23 | −0.382647 | −0.398026 | −0.245656 | −0.77367 | −0.77722 | −0.78115 |
N26 | −0.281552 | −0.362795 | −0.24894 | −0.77831 | −0.7767 | −0.78137 |
N29 | −0.24011 | −0.310812 | −0.367737 | −0.59712 | −0.55409 | −0.56243 |
N30 | −0.108056 | −0.282251 | −0.362885 | −0.58878 | −0.54878 | −0.55406 |