GENERAL INFO
| Title: | mefentrifluconazole_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207918 |
| 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 | 1.733156 |
| F2 | C19 | 1.343956 |
| F3 | C19 | 1.334000 |
| F4 | C19 | 1.338321 |
| O5 | C10 | 1.401723 |
| O5 | H35 | 0.970778 |
| O6 | C18 | 1.366546 |
| O6 | C22 | 1.366284 |
| N7 | C12 | 1.444675 |
| N7 | N8 | 1.336752 |
| N7 | C20 | 1.332617 |
| N8 | C21 | 1.310199 |
| N9 | C21 | 1.344769 |
| N9 | C20 | 1.313531 |
| C10 | C12 | 1.549575 |
| C10 | C11 | 1.535452 |
| C10 | C13 | 1.524237 |
| C11 | C14 | 1.404202 |
| C11 | C15 | 1.396459 |
| C12 | H28 | 1.091055 |
| C12 | H29 | 1.087234 |
| C13 | H30 | 1.091690 |
| C13 | H31 | 1.089624 |
| C13 | H32 | 1.089569 |
| C14 | C19 | 1.512415 |
| C14 | C16 | 1.395663 |
| C15 | C17 | 1.379139 |
| C15 | H33 | 1.081546 |
| C16 | C18 | 1.379932 |
| C16 | H34 | 1.080727 |
| C17 | C18 | 1.383236 |
| C17 | H36 | 1.082518 |
| C20 | H37 | 1.078501 |
| C21 | H38 | 1.078800 |
| C22 | C23 | 1.389939 |
| C22 | C24 | 1.388009 |
| C23 | C25 | 1.386119 |
| C23 | H39 | 1.082702 |
| C24 | C26 | 1.385137 |
| C24 | H40 | 1.082440 |
| C25 | C27 | 1.385259 |
| C25 | H41 | 1.081572 |
| C26 | C27 | 1.386094 |
| C26 | H42 | 1.081463 |
Solvation input
| CPCM Dielectric | -0.03059296Eh |
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 | -1769.54664748 | Eh |
| Nuclear Repulsion | 2707.45509701 | Eh |
| Electronic Energy | -4477.00174449 | Eh |
| One Electron Energy | -7811.96106742 | Eh |
| Two Electron Energy | 3334.95932293 | Eh |
| Potential Energy | -3533.34477238 | Eh |
| Kinetic Energy | 1763.79812489 | Eh |
| Virial Ratio | 2.00325917 | |
| Dispersion correction | -0.024330409 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.09205 | -6.38136 | -0.28931 |
| y | 14.68969 | -13.42846 | 1.26123 |
| z | -13.82701 | 11.59392 | -2.23308 |
| μ [Debye] | 6.56014 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54664748 | Eh |
| Final Single Point Energy | -1769.57097789 | |
| CPCM Dielectric | -0.03059296 | Eh |
| Nuclear Repulsion | 2707.45509701 | Eh |
| Dispersion correction | -0.024330409 | Eh |
Report data
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