| Input |
Ms |
CEBE (in eV) |
NBOa |
Mullikenb |
Hirshfeldb |
Voronoib |
Electrostatic Potentialb |
| O14 |
O2 |
537.46 |
-0.613 |
-0.713 |
-0.358 |
-0.392 |
22.476 |
| O11 |
O8 |
537.28 |
-0.618 |
-0.732 |
-0.369 |
-0.399 |
22.484 |
| O16 |
O6 |
537.03 |
-0.601 |
-0.719 |
-0.354 |
-0.382 |
22.485 |
| N5 |
N3 |
407.47 |
-0.612 |
0.239 |
-0.098 |
-0.148 |
18.352 |
| N7 |
N9 |
407.31 |
=0.613 |
0.220 |
-0.100 |
-0.146 |
18.359 |
| N9 |
N7 |
406.93 |
-0.595 |
0.181 |
-0.100 |
-0.142 |
18.379 |
| N3 |
N1 |
406.63 |
-0.648 |
0.402 |
-0.109 |
-0.153 |
18.386 |
| C1 |
C5 |
294.80 |
-0.036 |
0.058 |
-0.001 |
-0.034 |
14.743 |
| C4 |
C2 |
294.80 |
0.809 |
0.335 |
0.258 |
0.295 |
14.627 |
| C6 |
C4 |
294.49 |
0.391 |
0.049 |
0.125 |
0.132 |
14.672 |
| C8 |
C8 |
294.49 |
0.788 |
0.488 |
0.244 |
0.284 |
14.642 |
| C2 |
C6 |
293.75 |
0.632 |
0.320 |
0.189 |
0.217 |
14.668 |
aCharges from NBO calculation with Gaussian09 using 6-311+(d,p) basis set
bFrom ADF program using SAOP/et=pVQZ |