GENERAL INFO
| Title: | mefentrifluconazole_CONF42_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436367 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H15ClF3N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.732041 |
| F2 | C19 | 1.343667 |
| F3 | C19 | 1.333780 |
| F4 | C19 | 1.337649 |
| O5 | C10 | 1.403178 |
| O5 | H35 | 0.971505 |
| O6 | C18 | 1.364370 |
| O6 | C22 | 1.365690 |
| N7 | C20 | 1.331652 |
| N7 | N8 | 1.335681 |
| N7 | C12 | 1.445270 |
| N8 | C21 | 1.309689 |
| N9 | C21 | 1.343864 |
| N9 | C20 | 1.313384 |
| C10 | C12 | 1.546905 |
| C10 | C13 | 1.524725 |
| C10 | C11 | 1.535472 |
| C11 | C15 | 1.394418 |
| C11 | C14 | 1.406660 |
| C12 | H28 | 1.091555 |
| C12 | H29 | 1.087606 |
| C13 | H30 | 1.091758 |
| C13 | H31 | 1.089119 |
| C13 | H32 | 1.089829 |
| C14 | C19 | 1.513115 |
| C14 | C16 | 1.393489 |
| C15 | H33 | 1.080901 |
| C15 | C17 | 1.381342 |
| C16 | H34 | 1.080958 |
| C16 | C18 | 1.383829 |
| C17 | C18 | 1.380290 |
| C17 | H36 | 1.082077 |
| C20 | H37 | 1.078642 |
| C21 | H38 | 1.078745 |
| C22 | C24 | 1.387155 |
| C22 | C23 | 1.389191 |
| C23 | H39 | 1.082341 |
| C23 | C25 | 1.385730 |
| C24 | C26 | 1.385353 |
| C24 | H40 | 1.082103 |
| C25 | H41 | 1.081303 |
| C25 | C27 | 1.385689 |
| C26 | C27 | 1.385477 |
| C26 | H42 | 1.081337 |
Solvation input
| CPCM Dielectric | -0.03175025Eh |
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 | -1769.54801640 | Eh |
| Nuclear Repulsion | 2699.28322882 | Eh |
| Electronic Energy | -4468.83124522 | Eh |
| One Electron Energy | -7795.80070660 | Eh |
| Two Electron Energy | 3326.96946138 | Eh |
| Potential Energy | -3533.36077803 | Eh |
| Kinetic Energy | 1763.81276163 | Eh |
| Virial Ratio | 2.00325162 | |
| Dispersion correction | -0.023446048 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.48485 | -13.74649 | 0.73836 |
| y | 17.96732 | -16.63051 | 1.33681 |
| z | -16.82897 | 14.39492 | -2.43405 |
| μ [Debye] | 7.30378 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.5480164 | Eh |
| Final Single Point Energy | -1769.57146245 | |
| CPCM Dielectric | -0.03175025 | Eh |
| Nuclear Repulsion | 2699.28322882 | Eh |
| Dispersion correction | -0.023446048 | Eh |
Report data
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