GENERAL INFO
| Title: | mefentrifluconazole_CONF141_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207907 |
| 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 | 1.732167 |
| F2 | C19 | 1.336097 |
| F3 | C19 | 1.343814 |
| F4 | C19 | 1.334803 |
| O5 | C10 | 1.404329 |
| O5 | H35 | 0.962707 |
| O6 | C22 | 1.367260 |
| O6 | C18 | 1.361761 |
| N7 | C12 | 1.440889 |
| N7 | N8 | 1.335377 |
| N7 | C20 | 1.335315 |
| N8 | C21 | 1.308738 |
| N9 | C21 | 1.347098 |
| N9 | C20 | 1.311511 |
| C10 | C12 | 1.548504 |
| C10 | C11 | 1.530317 |
| C10 | C13 | 1.530016 |
| C11 | C14 | 1.408771 |
| C11 | C15 | 1.393744 |
| C12 | H28 | 1.089093 |
| C12 | H29 | 1.088230 |
| C13 | H31 | 1.092035 |
| C13 | H32 | 1.090526 |
| C13 | H30 | 1.087679 |
| C14 | C19 | 1.513987 |
| C14 | C16 | 1.392341 |
| C15 | C17 | 1.382634 |
| C15 | H33 | 1.080061 |
| C16 | C18 | 1.383724 |
| C16 | H34 | 1.080649 |
| C17 | C18 | 1.382368 |
| C17 | H36 | 1.082137 |
| C20 | H37 | 1.078620 |
| C21 | H38 | 1.079069 |
| C22 | C24 | 1.389044 |
| C22 | C23 | 1.386725 |
| C23 | C25 | 1.385929 |
| C23 | H39 | 1.082420 |
| C24 | C26 | 1.385515 |
| C24 | H40 | 1.082590 |
| C25 | C27 | 1.385616 |
| C25 | H41 | 1.081541 |
| C26 | C27 | 1.386353 |
| C26 | H42 | 1.081503 |
Solvation input
| CPCM Dielectric | -0.03028885Eh |
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 | -1769.54514346 | Eh |
| Nuclear Repulsion | 2576.61208128 | Eh |
| Electronic Energy | -4346.15722474 | Eh |
| One Electron Energy | -7549.72962641 | Eh |
| Two Electron Energy | 3203.57240167 | Eh |
| Potential Energy | -3533.34077569 | Eh |
| Kinetic Energy | 1763.79563223 | Eh |
| Virial Ratio | 2.00325974 | |
| Dispersion correction | -0.021899073 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.43046 | -5.99612 | -1.56566 |
| y | 21.09605 | -20.65944 | 0.43661 |
| z | -1.08856 | 0.89857 | -0.18999 |
| μ [Debye] | 4.15955 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54514346 | Eh |
| Final Single Point Energy | -1769.56704253 | |
| CPCM Dielectric | -0.03028885 | Eh |
| Nuclear Repulsion | 2576.61208128 | Eh |
| Dispersion correction | -0.021899073 | Eh |
Report data
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