GENERAL INFO
| Title: | carfentrazone-ethyl_CONF168_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364507 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H14Cl2F3N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.802701 |
| Cl2 | C18 | 1.730407 |
| F3 | C20 | 1.332113 |
| F4 | C22 | 1.349864 |
| F5 | C22 | 1.352057 |
| O6 | C25 | 1.441529 |
| O6 | C24 | 1.316162 |
| O7 | C17 | 1.211108 |
| O8 | C24 | 1.203635 |
| N9 | N11 | 1.365633 |
| N9 | C14 | 1.401783 |
| N9 | C17 | 1.363340 |
| N10 | C19 | 1.383308 |
| N10 | C22 | 1.415322 |
| N10 | C17 | 1.388924 |
| N11 | C19 | 1.282277 |
| C12 | C13 | 1.500396 |
| C12 | C18 | 1.393721 |
| C12 | C15 | 1.388797 |
| C13 | H27 | 1.089738 |
| C13 | H28 | 1.093145 |
| C13 | C16 | 1.518840 |
| C14 | C20 | 1.385547 |
| C14 | C15 | 1.386460 |
| C15 | H29 | 1.082533 |
| C16 | H30 | 1.089698 |
| C16 | C24 | 1.519306 |
| C18 | C21 | 1.385331 |
| C19 | C23 | 1.478257 |
| C20 | C21 | 1.378154 |
| C21 | H31 | 1.081998 |
| C22 | H32 | 1.088578 |
| C23 | H34 | 1.089702 |
| C23 | H33 | 1.087368 |
| C23 | H35 | 1.089456 |
| C25 | H36 | 1.091012 |
| C25 | H37 | 1.088734 |
| C25 | C26 | 1.510071 |
| C26 | H38 | 1.089421 |
| C26 | H39 | 1.090768 |
| C26 | H40 | 1.090283 |
Solvation input
| CPCM Dielectric | -0.03291205Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.11815807 | Eh |
| Nuclear Repulsion | 2694.00031918 | Eh |
| Electronic Energy | -4884.11847725 | Eh |
| One Electron Energy | -8370.43583271 | Eh |
| Two Electron Energy | 3486.31735546 | Eh |
| Potential Energy | -4374.01756517 | Eh |
| Kinetic Energy | 2183.89940711 | Eh |
| Virial Ratio | 2.00284754 | |
| Dispersion correction | -0.020320787 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.77458 | 24.20428 | -0.57030 |
| y | 17.44453 | -17.01333 | 0.43120 |
| z | 16.70115 | -15.74374 | 0.95741 |
| μ [Debye] | 3.03723 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11815807 | Eh |
| Final Single Point Energy | -2190.13847886 | |
| CPCM Dielectric | -0.03291205 | Eh |
| Nuclear Repulsion | 2694.00031918 | Eh |
| Dispersion correction | -0.020320787 | Eh |
Report data
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