GENERAL INFO
| Title: | mefentrifluconazole_CONF194_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207895 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C18H15ClF3N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.732308 |
| F2 | C19 | 1.332404 |
| F3 | C19 | 1.343209 |
| F4 | C19 | 1.339219 |
| O5 | C10 | 1.399841 |
| O5 | H35 | 0.962669 |
| O6 | C22 | 1.367637 |
| O6 | C18 | 1.362981 |
| N7 | C12 | 1.442165 |
| N7 | C20 | 1.336576 |
| N7 | N8 | 1.334257 |
| N8 | C21 | 1.307907 |
| N9 | C21 | 1.348222 |
| N9 | C20 | 1.310543 |
| C10 | C12 | 1.541382 |
| C10 | C11 | 1.537288 |
| C10 | C13 | 1.530867 |
| C11 | C14 | 1.406595 |
| C11 | C15 | 1.396686 |
| C12 | H28 | 1.089450 |
| C12 | H29 | 1.088457 |
| C13 | H31 | 1.091665 |
| C13 | H30 | 1.091315 |
| C13 | H32 | 1.088093 |
| C14 | C19 | 1.513136 |
| C14 | C16 | 1.394520 |
| C15 | C17 | 1.380679 |
| C15 | H33 | 1.081508 |
| C16 | C18 | 1.383282 |
| C16 | H34 | 1.080174 |
| C17 | C18 | 1.381742 |
| C17 | H36 | 1.082432 |
| C20 | H37 | 1.079411 |
| C21 | H38 | 1.079265 |
| C22 | C24 | 1.390016 |
| C22 | C23 | 1.387322 |
| C23 | C25 | 1.385950 |
| C23 | H39 | 1.083012 |
| C24 | C26 | 1.385703 |
| C24 | H40 | 1.082791 |
| C25 | C27 | 1.386444 |
| C25 | H41 | 1.081887 |
| C26 | C27 | 1.386334 |
| C26 | H42 | 1.081968 |
Solvation input
| CPCM Dielectric | -0.03606748Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -1769.54233028 | Eh |
| Nuclear Repulsion | 2723.99169686 | Eh |
| Electronic Energy | -4493.53402713 | Eh |
| One Electron Energy | -7845.48714549 | Eh |
| Two Electron Energy | 3351.95311836 | Eh |
| Potential Energy | -3533.32548580 | Eh |
| Kinetic Energy | 1763.78315553 | Eh |
| Virial Ratio | 2.00326524 | |
| Dispersion correction | -0.024222367 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.60901 | -14.57911 | 1.02991 |
| y | 13.25079 | -13.34331 | -0.09252 |
| z | -20.83108 | 17.34306 | -3.48802 |
| μ [Debye] | 9.24724 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54233028 | Eh |
| Final Single Point Energy | -1769.56655264 | |
| CPCM Dielectric | -0.03606748 | Eh |
| Nuclear Repulsion | 2723.99169686 | Eh |
| Dispersion correction | -0.024222367 | Eh |
Report data
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