GENERAL INFO
| Title: | mefentrifluconazole_CONF131_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207911 |
| 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 | 1.731986 |
| F2 | C19 | 1.344236 |
| F3 | C19 | 1.334705 |
| F4 | C19 | 1.336012 |
| O5 | C10 | 1.403588 |
| O5 | H35 | 0.962328 |
| O6 | C22 | 1.368320 |
| O6 | C18 | 1.360546 |
| N7 | C12 | 1.441631 |
| N7 | N8 | 1.335412 |
| N7 | C20 | 1.335391 |
| N8 | C21 | 1.308728 |
| N9 | C21 | 1.346892 |
| N9 | C20 | 1.311469 |
| C10 | C12 | 1.547868 |
| C10 | C13 | 1.530589 |
| C10 | C11 | 1.530340 |
| C11 | C14 | 1.407369 |
| C11 | C15 | 1.394855 |
| C12 | H28 | 1.089181 |
| C12 | H29 | 1.088324 |
| C13 | H30 | 1.091796 |
| C13 | H31 | 1.090381 |
| C13 | H32 | 1.087490 |
| C14 | C19 | 1.514414 |
| C14 | C16 | 1.394549 |
| C15 | C17 | 1.380553 |
| C15 | H33 | 1.080041 |
| C16 | C18 | 1.384335 |
| C16 | H34 | 1.080063 |
| C17 | C18 | 1.382214 |
| C17 | H36 | 1.082244 |
| C20 | H37 | 1.078813 |
| C21 | H38 | 1.079144 |
| C22 | C23 | 1.388862 |
| C22 | C24 | 1.386084 |
| C23 | C25 | 1.385381 |
| C23 | H39 | 1.082630 |
| C24 | C26 | 1.386238 |
| C24 | H40 | 1.082291 |
| C25 | C27 | 1.386568 |
| C25 | H41 | 1.081396 |
| C26 | C27 | 1.385300 |
| C26 | H42 | 1.081449 |
Solvation input
| CPCM Dielectric | -0.03001945Eh |
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 | -1769.54473063 | Eh |
| Nuclear Repulsion | 2607.24980842 | Eh |
| Electronic Energy | -4376.79453905 | Eh |
| One Electron Energy | -7611.17531720 | Eh |
| Two Electron Energy | 3234.38077815 | Eh |
| Potential Energy | -3533.34187560 | Eh |
| Kinetic Energy | 1763.79714497 | Eh |
| Virial Ratio | 2.00325864 | |
| Dispersion correction | -0.022057602 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.63458 | -16.39427 | -0.75968 |
| y | 18.87903 | -18.43519 | 0.44384 |
| z | -17.04663 | 15.36788 | -1.67875 |
| μ [Debye] | 4.81758 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54473063 | Eh |
| Final Single Point Energy | -1769.56678823 | |
| CPCM Dielectric | -0.03001945 | Eh |
| Nuclear Repulsion | 2607.24980842 | Eh |
| Dispersion correction | -0.022057602 | Eh |
Report data
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