Title: | monuron_CONF1_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/245188 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C9H11ClN2O |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C13 | 1.729216 |
O2 | C6 | 1.213838 |
N3 | C9 | 1.444879 |
N3 | C10 | 1.442088 |
N3 | C6 | 1.369987 |
N4 | C5 | 1.394957 |
N4 | C6 | 1.378248 |
N4 | H14 | 1.004252 |
C5 | C8 | 1.396673 |
C5 | C7 | 1.395351 |
C7 | C11 | 1.385724 |
C7 | H15 | 1.076605 |
C8 | C12 | 1.381784 |
C8 | H16 | 1.084508 |
C9 | H19 | 1.092435 |
C9 | H17 | 1.092426 |
C9 | H18 | 1.084504 |
C10 | H20 | 1.094690 |
C10 | H22 | 1.094678 |
C10 | H21 | 1.087286 |
C11 | C13 | 1.383554 |
C11 | H23 | 1.081311 |
C12 | C13 | 1.384394 |
C12 | H24 | 1.081021 |
Value | Units | |
---|---|---|
Total Energy | -994.58850719 | Eh |
Nuclear Repulsion | 841.52203504 | Eh |
Electronic Energy | -1836.11054223 | Eh |
One Electron Energy | -3030.49838800 | Eh |
Two Electron Energy | 1194.38784577 | Eh |
Potential Energy | -1986.20418294 | Eh |
Kinetic Energy | 991.61567575 | Eh |
Virial Ratio | 2.00299797 | |
Dispersion correction | -0.008329096 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -27.87195 | 26.22582 | -1.64613 |
y | 4.86637 | -3.34119 | 1.52517 |
z | -0.00635 | 0.00515 | -0.00120 |
μ [Debye] | 5.70400 |
Total Energy | -994.58850719 | Eh |
Nuclear Repulsion | 841.52203504 | Eh |
Dispersion correction | -0.008329096 | Eh |