GENERAL INFO
| Title: | chlorimuron-ethyl_CONF86_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/314328 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H14ClN4O6S |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C26 | 1.727478 |
| S2 | C13 | 1.795305 |
| S2 | N9 | 1.589889 |
| S2 | O5 | 1.467923 |
| S2 | O4 | 1.467491 |
| O3 | C21 | 1.442373 |
| O3 | C19 | 1.315406 |
| O6 | C19 | 1.207712 |
| O7 | C20 | 1.226436 |
| O8 | C27 | 1.426484 |
| O8 | C24 | 1.322427 |
| N9 | C20 | 1.342595 |
| N10 | C20 | 1.398067 |
| N10 | C22 | 1.362805 |
| N10 | H32 | 1.009266 |
| N11 | C22 | 1.325948 |
| N11 | C24 | 1.317108 |
| N12 | C22 | 1.334223 |
| N12 | C26 | 1.314612 |
| C13 | C14 | 1.394664 |
| C13 | C15 | 1.387097 |
| C14 | C19 | 1.494399 |
| C14 | C16 | 1.390734 |
| C15 | C17 | 1.386372 |
| C15 | H28 | 1.080224 |
| C16 | C18 | 1.386184 |
| C16 | H29 | 1.082299 |
| C17 | C18 | 1.385519 |
| C17 | H30 | 1.081548 |
| C18 | H31 | 1.081475 |
| C21 | C23 | 1.510887 |
| C21 | H34 | 1.090523 |
| C21 | H33 | 1.087990 |
| C23 | H36 | 1.090337 |
| C23 | H37 | 1.089041 |
| C23 | H35 | 1.088945 |
| C24 | C25 | 1.398482 |
| C25 | C26 | 1.372784 |
| C25 | H38 | 1.079189 |
| C27 | H41 | 1.089101 |
| C27 | H40 | 1.089088 |
| C27 | H39 | 1.085954 |
Solvation input
| CPCM Dielectric | -0.13434345Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2109.12651559 | Eh |
| Nuclear Repulsion | 2887.94191054 | Eh |
| Electronic Energy | -4997.06842613 | Eh |
| One Electron Energy | -8667.35365117 | Eh |
| Two Electron Energy | 3670.28522504 | Eh |
| Potential Energy | -4211.74087163 | Eh |
| Kinetic Energy | 2102.61435604 | Eh |
| Virial Ratio | 2.00309717 | |
| Dispersion correction | -0.021915998 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.55358 | 15.27894 | 4.72536 |
| y | 3.02469 | -0.77156 | 2.25313 |
| z | -17.08904 | 14.56986 | -2.51918 |
| μ [Debye] | 14.76692 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.12651559 | Eh |
| CPCM Dielectric | -0.13434345 | Eh |
| Nuclear Repulsion | 2887.94191054 | Eh |
| Dispersion correction | -0.021915998 | Eh |
Report data
This HTML file
