| Atom |
Atomic partial charges (Isolated) |
Atomic partial charges (Zwitterion) |
| APT |
Mulliken |
Natural |
APT |
Mulliken |
Natural |
| C1 |
0.613493 |
-0.435352 |
0.31468 |
0.812467 |
-0.470637 |
0.31493 |
| C2 |
-0.150654 |
-0.047939 |
-0.27605 |
-0.204435 |
-0.028073 |
-0.26564 |
| C3 |
0.009604 |
-0.358761 |
-0.19208 |
0.039308 |
-0.398504 |
-0.18162 |
| C4 |
-0.076057 |
1.151327 |
-0.07589 |
-0.122508 |
1.317786 |
-0.08505 |
| C5 |
0.031030 |
-0.179803 |
-0.17718 |
0.029461 |
-0.277654 |
-0.20283 |
| C6 |
-0.133771 |
-0.206873 |
-0.23714 |
-0.194348 |
-0.269538 |
-0.24175 |
| H7 |
0.026331 |
0.147727 |
0.20294 |
0.048736 |
0.195566 |
0.20523 |
| H8 |
0.037415 |
0.175254 |
0.20537 |
0.051569 |
0.200611 |
0.20984 |
| H9 |
0.042596 |
0.178566 |
0.20731 |
0.051611 |
0.203054 |
0.20574 |
| H10 |
0.054919 |
0.201684 |
0.22034 |
0.065244 |
0.215356 |
0.22232 |
| C11 |
0.137992 |
-0.834036 |
-0.39897 |
0.172302 |
-0.938486 |
-0.41689 |
| C12 |
0.139311 |
-0.184624 |
-0.11510 |
0.173849 |
-0.306090 |
-0.10537 |
| H13 |
-0.016288 |
0.167633 |
0.20843 |
0.000283 |
0.221867 |
0.25676 |
| H14 |
0.001787 |
0.216132 |
0.23650 |
-0.023739 |
0.203883 |
0.21498 |
| H15 |
-0.028309 |
0.203647 |
0.20346 |
0.006561 |
0.251243 |
0.21008 |
| N16 |
-0.518797 |
-0.438526 |
-0.88414 |
-0.488237 |
-0.145116 |
-0.71534 |
| H17 |
0.153285 |
0.270493 |
0.37001 |
0.272411 |
0.353028 |
0.41455 |
| H18 |
0.167789 |
0.261335 |
0.37780 |
0.310837 |
0.328162 |
0.41415 |
| C19 |
1.156077 |
-0.237381 |
0.78978 |
1.677125 |
-0.043051 |
0.74312 |
| O20 |
-0.777492 |
-0.252935 |
-0.58933 |
-1.227794 |
-0.478450 |
-0.69520 |
| O21 |
-0.789743 |
-0.127142 |
-0.68590 |
-1.282249 |
-0.492382 |
-0.76072 |
| H22 |
0.397038 |
0.292185 |
0.49854 |
-0.994466 |
-0.276041 |
-0.67002 |
| O23 |
-0.766120 |
-0.227448 |
-0.67111 |
0.363525 |
0.303235 |
0.46933 |
| H24 |
0.288563 |
0.264839 |
0.46772 |
0.462488 |
0.330231 |
0.45942 |
# Charges are taken in units of e. |
