GENERAL INFO
| Title: | mefentrifluconazole_CONF201_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207893 |
| 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 | 1.732493 |
| F2 | C19 | 1.344079 |
| F3 | C19 | 1.334098 |
| F4 | C19 | 1.337715 |
| O5 | C10 | 1.400549 |
| O5 | H35 | 0.963874 |
| O6 | C22 | 1.366220 |
| O6 | C18 | 1.361889 |
| N7 | C12 | 1.440869 |
| N7 | C20 | 1.335057 |
| N7 | N8 | 1.334836 |
| N8 | C21 | 1.307829 |
| N9 | C21 | 1.346952 |
| N9 | C20 | 1.311033 |
| C10 | C12 | 1.554141 |
| C10 | C11 | 1.535290 |
| C10 | C13 | 1.526362 |
| C11 | C14 | 1.408295 |
| C11 | C15 | 1.394859 |
| C12 | H29 | 1.090747 |
| C12 | H28 | 1.087487 |
| C13 | H30 | 1.091739 |
| C13 | H32 | 1.090042 |
| C13 | H31 | 1.088477 |
| C14 | C19 | 1.513925 |
| C14 | C16 | 1.392353 |
| C15 | C17 | 1.382909 |
| C15 | H33 | 1.080257 |
| C16 | C18 | 1.383248 |
| C16 | H34 | 1.080368 |
| C17 | C18 | 1.382275 |
| C17 | H36 | 1.082076 |
| C20 | H37 | 1.078974 |
| C21 | H38 | 1.078961 |
| C22 | C23 | 1.388950 |
| C22 | C24 | 1.386903 |
| C23 | C25 | 1.385747 |
| C23 | H39 | 1.082507 |
| C24 | C26 | 1.385633 |
| C24 | H40 | 1.082345 |
| C25 | C27 | 1.386031 |
| C25 | H41 | 1.081394 |
| C26 | C27 | 1.385544 |
| C26 | H42 | 1.081469 |
Solvation input
| CPCM Dielectric | -0.03440263Eh |
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 | -1769.54468524 | Eh |
| Nuclear Repulsion | 2565.33014803 | Eh |
| Electronic Energy | -4334.87483327 | Eh |
| One Electron Energy | -7527.02345452 | Eh |
| Two Electron Energy | 3192.14862124 | Eh |
| Potential Energy | -3533.33319071 | Eh |
| Kinetic Energy | 1763.78850547 | Eh |
| Virial Ratio | 2.00326353 | |
| Dispersion correction | -0.021562879 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.48459 | -6.75677 | -2.27218 |
| y | 20.95089 | -20.24686 | 0.70402 |
| z | 0.92163 | -1.02043 | -0.09880 |
| μ [Debye] | 6.05152 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54468524 | Eh |
| Final Single Point Energy | -1769.56624812 | |
| CPCM Dielectric | -0.03440263 | Eh |
| Nuclear Repulsion | 2565.33014803 | Eh |
| Dispersion correction | -0.021562879 | Eh |
Report data
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