Title: | bromoxynil_CONF1_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/293235 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C7H3Br2NO |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Br1 | C7 | 1.875675 |
Br2 | C8 | 1.884166 |
O3 | C5 | 1.327449 |
O3 | H14 | 0.966255 |
N4 | C11 | 1.153584 |
C5 | C7 | 1.402443 |
C5 | C8 | 1.401183 |
C6 | C11 | 1.422917 |
C6 | C9 | 1.392976 |
C6 | C10 | 1.390104 |
C7 | C9 | 1.377943 |
C8 | C10 | 1.380824 |
C9 | H12 | 1.081564 |
C10 | H13 | 1.081656 |
CPCM Dielectric | -0.01683902Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.3328 |
Epsilon function type | CPCM |
Radii (Å): |
|
Br | 3.0600 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -5546.97714470 | Eh |
Nuclear Repulsion | 1110.16838878 | Eh |
Electronic Energy | -6657.14553348 | Eh |
One Electron Energy | -9913.45447850 | Eh |
Two Electron Energy | 3256.30894502 | Eh |
Potential Energy | -11085.03176852 | Eh |
Kinetic Energy | 5538.05462382 | Eh |
Virial Ratio | 2.00161113 | |
Dispersion correction | -0.005486467 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -0.55281 | -0.17017 | -0.72298 |
y | -17.14993 | 19.00013 | 1.85019 |
z | -0.01630 | 0.00505 | -0.01125 |
μ [Debye] | 5.04919 |
Total Energy | -5546.9771447 | Eh |
CPCM Dielectric | -0.01683902 | Eh |
Nuclear Repulsion | 1110.16838878 | Eh |
Dispersion correction | -0.005486467 | Eh |