GENERAL INFO
| Title: | mefentrifluconazole_CONF185_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207897 |
| 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 | 1.731902 |
| F2 | C19 | 1.343694 |
| F3 | C19 | 1.333885 |
| F4 | C19 | 1.337776 |
| O5 | C10 | 1.399543 |
| O5 | H35 | 0.964362 |
| O6 | C22 | 1.368666 |
| O6 | C18 | 1.360945 |
| N7 | C12 | 1.441204 |
| N7 | C20 | 1.335182 |
| N7 | N8 | 1.334884 |
| N8 | C21 | 1.307916 |
| N9 | C21 | 1.347177 |
| N9 | C20 | 1.311058 |
| C10 | C12 | 1.554135 |
| C10 | C11 | 1.535675 |
| C10 | C13 | 1.525953 |
| C11 | C14 | 1.406518 |
| C11 | C15 | 1.396138 |
| C12 | H29 | 1.090907 |
| C12 | H28 | 1.087360 |
| C13 | H30 | 1.091568 |
| C13 | H32 | 1.089996 |
| C13 | H31 | 1.089247 |
| C14 | C19 | 1.513935 |
| C14 | C16 | 1.395090 |
| C15 | C17 | 1.380376 |
| C15 | H33 | 1.080755 |
| C16 | C18 | 1.383686 |
| C16 | H34 | 1.080182 |
| C17 | C18 | 1.382663 |
| C17 | H36 | 1.082261 |
| C20 | H37 | 1.078963 |
| C21 | H38 | 1.078963 |
| C22 | C23 | 1.388731 |
| C22 | C24 | 1.385787 |
| C23 | C25 | 1.385315 |
| C23 | H39 | 1.082594 |
| C24 | C26 | 1.386404 |
| C24 | H40 | 1.082165 |
| C25 | C27 | 1.386573 |
| C25 | H41 | 1.081317 |
| C26 | C27 | 1.385190 |
| C26 | H42 | 1.081369 |
Solvation input
| CPCM Dielectric | -0.03400514Eh |
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 | -1769.54445728 | Eh |
| Nuclear Repulsion | 2592.75823434 | Eh |
| Electronic Energy | -4362.30269162 | Eh |
| One Electron Energy | -7582.19311474 | Eh |
| Two Electron Energy | 3219.89042312 | Eh |
| Potential Energy | -3533.33359367 | Eh |
| Kinetic Energy | 1763.78913639 | Eh |
| Virial Ratio | 2.00326304 | |
| Dispersion correction | -0.021781329 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.82916 | -14.44754 | -1.61838 |
| y | 24.54711 | -23.00848 | 1.53862 |
| z | -10.72109 | 9.23904 | -1.48206 |
| μ [Debye] | 6.81230 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54445728 | Eh |
| Final Single Point Energy | -1769.56623861 | |
| CPCM Dielectric | -0.03400514 | Eh |
| Nuclear Repulsion | 2592.75823434 | Eh |
| Dispersion correction | -0.021781329 | Eh |
Report data
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