GENERAL INFO
| Title: | mefentrifluconazole_CONF212_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207826 |
| 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 | 1.732066 |
| F2 | C19 | 1.343335 |
| F3 | C19 | 1.339391 |
| F4 | C19 | 1.332751 |
| O5 | C10 | 1.403459 |
| O5 | H35 | 0.963361 |
| O6 | C22 | 1.371764 |
| O6 | C18 | 1.365080 |
| N7 | C12 | 1.442261 |
| N7 | N8 | 1.335041 |
| N7 | C20 | 1.333815 |
| N8 | C21 | 1.306749 |
| N9 | C21 | 1.345700 |
| N9 | C20 | 1.310473 |
| C10 | C12 | 1.538873 |
| C10 | C11 | 1.537103 |
| C10 | C13 | 1.531204 |
| C11 | C14 | 1.406066 |
| C11 | C15 | 1.396988 |
| C12 | H28 | 1.089091 |
| C12 | H29 | 1.088853 |
| C13 | H31 | 1.091271 |
| C13 | H30 | 1.090702 |
| C13 | H32 | 1.087355 |
| C14 | C19 | 1.513005 |
| C14 | C16 | 1.395973 |
| C15 | C17 | 1.379108 |
| C15 | H33 | 1.080779 |
| C16 | C18 | 1.382799 |
| C16 | H34 | 1.079601 |
| C17 | C18 | 1.382467 |
| C17 | H36 | 1.081863 |
| C20 | H37 | 1.078922 |
| C21 | H38 | 1.078811 |
| C22 | C24 | 1.388727 |
| C22 | C23 | 1.386201 |
| C23 | C25 | 1.386055 |
| C23 | H39 | 1.081926 |
| C24 | C26 | 1.385618 |
| C24 | H40 | 1.082258 |
| C25 | C27 | 1.385303 |
| C25 | H41 | 1.081124 |
| C26 | C27 | 1.386288 |
| C26 | H42 | 1.081095 |
Solvation input
| CPCM Dielectric | -0.04396299Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.53521572 | Eh |
| Nuclear Repulsion | 2698.65933773 | Eh |
| Electronic Energy | -4468.19455346 | Eh |
| One Electron Energy | -7794.80672487 | Eh |
| Two Electron Energy | 3326.61217142 | Eh |
| Potential Energy | -3533.34605418 | Eh |
| Kinetic Energy | 1763.81083845 | Eh |
| Virial Ratio | 2.00324546 | |
| Dispersion correction | -0.023731941 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.07091 | -15.02869 | 0.04222 |
| y | 15.20937 | -15.12139 | 0.08798 |
| z | -20.28043 | 16.56612 | -3.71432 |
| μ [Debye] | 9.44430 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53521572 | Eh |
| Final Single Point Energy | -1769.55894766 | |
| CPCM Dielectric | -0.04396299 | Eh |
| Nuclear Repulsion | 2698.65933773 | Eh |
| Dispersion correction | -0.023731941 | Eh |
Report data
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