GENERAL INFO
| Title: | mefentrifluconazole_CONF101_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207923 |
| 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 | 1.731930 |
| F2 | C19 | 1.334861 |
| F3 | C19 | 1.334801 |
| F4 | C19 | 1.345175 |
| O5 | C10 | 1.403603 |
| O5 | H35 | 0.969674 |
| O6 | C22 | 1.367102 |
| O6 | C18 | 1.360305 |
| N7 | C12 | 1.445247 |
| N7 | N8 | 1.336356 |
| N7 | C20 | 1.332294 |
| N8 | C21 | 1.310645 |
| N9 | C21 | 1.344183 |
| N9 | C20 | 1.313219 |
| C10 | C12 | 1.546670 |
| C10 | C13 | 1.533448 |
| C10 | C11 | 1.529839 |
| C11 | C14 | 1.409642 |
| C11 | C15 | 1.393258 |
| C12 | H28 | 1.088880 |
| C12 | H29 | 1.088488 |
| C13 | H32 | 1.090914 |
| C13 | H30 | 1.090155 |
| C13 | H31 | 1.089189 |
| C14 | C19 | 1.515464 |
| C14 | C16 | 1.391888 |
| C15 | C17 | 1.383505 |
| C15 | H33 | 1.079957 |
| C16 | C18 | 1.384804 |
| C16 | H34 | 1.080477 |
| C17 | C18 | 1.382232 |
| C17 | H36 | 1.082086 |
| C20 | H37 | 1.078707 |
| C21 | H38 | 1.078839 |
| C22 | C23 | 1.388724 |
| C22 | C24 | 1.386855 |
| C23 | C25 | 1.385930 |
| C23 | H39 | 1.082596 |
| C24 | C26 | 1.385656 |
| C24 | H40 | 1.082376 |
| C25 | C27 | 1.386303 |
| C25 | H41 | 1.081527 |
| C26 | C27 | 1.385618 |
| C26 | H42 | 1.081488 |
Solvation input
| CPCM Dielectric | -0.03095798Eh |
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 | -1769.54772389 | Eh |
| Nuclear Repulsion | 2574.41646514 | Eh |
| Electronic Energy | -4343.96418903 | Eh |
| One Electron Energy | -7545.59598356 | Eh |
| Two Electron Energy | 3201.63179454 | Eh |
| Potential Energy | -3533.33510044 | Eh |
| Kinetic Energy | 1763.78737655 | Eh |
| Virial Ratio | 2.00326590 | |
| Dispersion correction | -0.021594122 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.92110 | -6.74066 | -1.81956 |
| y | 20.43599 | -19.35766 | 1.07833 |
| z | -7.47456 | 7.31018 | -0.16438 |
| μ [Debye] | 5.39233 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54772389 | Eh |
| Final Single Point Energy | -1769.56931801 | |
| CPCM Dielectric | -0.03095798 | Eh |
| Nuclear Repulsion | 2574.41646514 | Eh |
| Dispersion correction | -0.021594122 | Eh |
Report data
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