GENERAL INFO
| Title: | carfentrazone-ethyl_CONF245_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364476 |
| 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 | 1.799779 |
| Cl2 | C18 | 1.729279 |
| F3 | C20 | 1.331223 |
| F4 | C22 | 1.350738 |
| F5 | C22 | 1.350299 |
| O6 | C25 | 1.440113 |
| O6 | C24 | 1.314518 |
| O7 | C17 | 1.211257 |
| O8 | C24 | 1.204139 |
| N9 | N11 | 1.365414 |
| N9 | C17 | 1.362029 |
| N9 | C14 | 1.400570 |
| N10 | C19 | 1.383061 |
| N10 | C17 | 1.387475 |
| N10 | C22 | 1.414930 |
| N11 | C19 | 1.282751 |
| C12 | C13 | 1.505056 |
| C12 | C18 | 1.394546 |
| C12 | C15 | 1.391673 |
| C13 | H27 | 1.091249 |
| C13 | C16 | 1.524444 |
| C13 | H28 | 1.087368 |
| C14 | C15 | 1.383624 |
| C14 | C20 | 1.385834 |
| C15 | H29 | 1.083362 |
| C16 | H30 | 1.088778 |
| C16 | C24 | 1.517700 |
| C18 | C21 | 1.387265 |
| C19 | C23 | 1.478089 |
| C20 | C21 | 1.376329 |
| C21 | H31 | 1.081888 |
| C22 | H32 | 1.088751 |
| C23 | H34 | 1.089626 |
| C23 | H35 | 1.087449 |
| C23 | H33 | 1.089538 |
| C25 | H37 | 1.091048 |
| C25 | C26 | 1.510440 |
| C25 | H36 | 1.088409 |
| C26 | H38 | 1.089409 |
| C26 | H40 | 1.089357 |
| C26 | H39 | 1.091078 |
Solvation input
| CPCM Dielectric | -0.03477537Eh |
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 | -2190.11543664 | Eh |
| Nuclear Repulsion | 2782.63068740 | Eh |
| Electronic Energy | -4972.74612404 | Eh |
| One Electron Energy | -8547.21576030 | Eh |
| Two Electron Energy | 3574.46963627 | Eh |
| Potential Energy | -4374.03431162 | Eh |
| Kinetic Energy | 2183.91887498 | Eh |
| Virial Ratio | 2.00283736 | |
| Dispersion correction | -0.023141804 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.35644 | 10.52890 | 0.17246 |
| y | 14.84984 | -14.54590 | 0.30394 |
| z | -1.16419 | 1.33072 | 0.16653 |
| μ [Debye] | 0.98395 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11543664 | Eh |
| Final Single Point Energy | -2190.13857844 | |
| CPCM Dielectric | -0.03477537 | Eh |
| Nuclear Repulsion | 2782.6306874 | Eh |
| Dispersion correction | -0.023141804 | Eh |
Report data
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