Title: | cymoxanil_CONF2_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/277960 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C7H10N4O3 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C10 | 1.219766 |
O2 | C11 | 1.215260 |
O3 | C14 | 1.431704 |
O3 | N6 | 1.313500 |
N4 | C8 | 1.450456 |
N4 | C10 | 1.332895 |
N4 | H17 | 1.009189 |
N5 | C10 | 1.408919 |
N5 | C11 | 1.351561 |
N5 | H21 | 1.013281 |
N6 | C12 | 1.275524 |
N7 | C13 | 1.149498 |
C8 | C9 | 1.518687 |
C8 | H16 | 1.090147 |
C8 | H15 | 1.089491 |
C9 | H19 | 1.090819 |
C9 | H18 | 1.090740 |
C9 | H20 | 1.090300 |
C11 | C12 | 1.490083 |
C12 | C13 | 1.429602 |
C14 | H24 | 1.091315 |
C14 | H23 | 1.091004 |
C14 | H22 | 1.087853 |
CPCM Dielectric | -0.03090510Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.4295 |
Epsilon function type | CPCM |
Radii (Å): |
|
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -717.49571661 | Eh |
Nuclear Repulsion | 862.20764635 | Eh |
Electronic Energy | -1579.70336296 | Eh |
One Electron Energy | -2686.87384535 | Eh |
Two Electron Energy | 1107.17048239 | Eh |
Potential Energy | -1432.11158044 | Eh |
Kinetic Energy | 714.61586384 | Eh |
Virial Ratio | 2.00402993 | |
Dispersion correction | -0.007768895 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 12.70833 | -13.06074 | -0.35241 |
y | 5.62707 | -4.12594 | 1.50113 |
z | 3.42815 | -3.12106 | 0.30709 |
μ [Debye] | 3.99628 |
Total Energy | -717.49571661 | Eh |
CPCM Dielectric | -0.0309051 | Eh |
Nuclear Repulsion | 862.20764635 | Eh |
Dispersion correction | -0.007768895 | Eh |