GENERAL INFO
| Title: | mefentrifluconazole_CONF65_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207869 |
| 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 | 1.732169 |
| F2 | C19 | 1.334540 |
| F3 | C19 | 1.336285 |
| F4 | C19 | 1.344068 |
| O5 | C10 | 1.404834 |
| O5 | H35 | 0.964171 |
| O6 | C22 | 1.367332 |
| O6 | C18 | 1.360800 |
| N7 | C12 | 1.440952 |
| N7 | C20 | 1.335277 |
| N7 | N8 | 1.334809 |
| N8 | C21 | 1.309246 |
| N9 | C21 | 1.346699 |
| N9 | C20 | 1.310872 |
| C10 | C12 | 1.553587 |
| C10 | C13 | 1.530860 |
| C10 | C11 | 1.527279 |
| C11 | C14 | 1.408915 |
| C11 | C15 | 1.394704 |
| C12 | H29 | 1.091424 |
| C12 | H28 | 1.087038 |
| C13 | H31 | 1.092443 |
| C13 | H32 | 1.090342 |
| C13 | H30 | 1.087216 |
| C14 | C19 | 1.514677 |
| C14 | C16 | 1.394455 |
| C15 | C17 | 1.380364 |
| C15 | H33 | 1.079468 |
| C16 | C18 | 1.384640 |
| C16 | H34 | 1.080079 |
| C17 | C18 | 1.381029 |
| C17 | H36 | 1.082203 |
| C20 | H37 | 1.078995 |
| C21 | H38 | 1.079090 |
| C22 | C23 | 1.388979 |
| C22 | C24 | 1.386342 |
| C23 | C25 | 1.385498 |
| C23 | H39 | 1.082676 |
| C24 | C26 | 1.385934 |
| C24 | H40 | 1.082304 |
| C25 | C27 | 1.386409 |
| C25 | H41 | 1.081381 |
| C26 | C27 | 1.385424 |
| C26 | H42 | 1.081415 |
Solvation input
| CPCM Dielectric | -0.03116506Eh |
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 | -1769.54397902 | Eh |
| Nuclear Repulsion | 2685.53824487 | Eh |
| Electronic Energy | -4455.08222388 | Eh |
| One Electron Energy | -7768.17048939 | Eh |
| Two Electron Energy | 3313.08826551 | Eh |
| Potential Energy | -3533.34059772 | Eh |
| Kinetic Energy | 1763.79661870 | Eh |
| Virial Ratio | 2.00325852 | |
| Dispersion correction | -0.023688965 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.62134 | -14.28331 | 1.33803 |
| y | 20.46025 | -20.11928 | 0.34098 |
| z | -14.19512 | 13.59321 | -0.60191 |
| μ [Debye] | 3.82866 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54397902 | Eh |
| Final Single Point Energy | -1769.56766798 | |
| CPCM Dielectric | -0.03116506 | Eh |
| Nuclear Repulsion | 2685.53824487 | Eh |
| Dispersion correction | -0.023688965 | Eh |
Report data
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