Title: | carbendazim_CONF1_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/251777 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C9H9N3O2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C14 | 1.421948 |
O1 | C13 | 1.339882 |
O2 | C13 | 1.226393 |
N3 | C6 | 1.379545 |
N3 | C8 | 1.353114 |
N3 | H15 | 1.009204 |
N4 | C7 | 1.378089 |
N4 | C8 | 1.352661 |
N4 | H23 | 1.008355 |
N5 | C13 | 1.346637 |
N5 | C8 | 1.311172 |
C6 | C7 | 1.395091 |
C6 | C9 | 1.382402 |
C7 | C10 | 1.382899 |
C9 | C11 | 1.389552 |
C9 | H16 | 1.081323 |
C10 | C12 | 1.389604 |
C10 | H17 | 1.081316 |
C11 | C12 | 1.395187 |
C11 | H18 | 1.081439 |
C12 | H19 | 1.081465 |
C14 | H21 | 1.090564 |
C14 | H22 | 1.090518 |
C14 | H20 | 1.087011 |
CPCM Dielectric | -0.03343392Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -663.20535249 | Eh |
Nuclear Repulsion | 846.95141712 | Eh |
Electronic Energy | -1510.15676961 | Eh |
One Electron Energy | -2581.88073336 | Eh |
Two Electron Energy | 1071.72396375 | Eh |
Potential Energy | -1323.68798994 | Eh |
Kinetic Energy | 660.48263744 | Eh |
Virial Ratio | 2.00412231 | |
Dispersion correction | -0.007194412 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 0.08319 | -1.91164 | -1.82845 |
y | -2.11509 | 2.32605 | 0.21096 |
z | -0.00143 | 0.00049 | -0.00095 |
μ [Debye] | 4.67839 |
Total Energy | -663.20535249 | Eh |
CPCM Dielectric | -0.03343392 | Eh |
Nuclear Repulsion | 846.95141712 | Eh |
Dispersion correction | -0.007194412 | Eh |