GENERAL INFO
| Title: | mefentrifluconazole_CONF5_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207942 |
| 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 | 1.727567 |
| F2 | C19 | 1.334304 |
| F3 | C19 | 1.337666 |
| F4 | C19 | 1.339737 |
| O5 | C10 | 1.404475 |
| O5 | H35 | 0.961432 |
| O6 | C22 | 1.368233 |
| O6 | C18 | 1.360549 |
| N7 | C12 | 1.437612 |
| N7 | C20 | 1.339511 |
| N7 | N8 | 1.336295 |
| N8 | C21 | 1.311306 |
| N9 | C21 | 1.349689 |
| N9 | C20 | 1.309251 |
| C10 | C12 | 1.555702 |
| C10 | C11 | 1.533162 |
| C10 | C13 | 1.532866 |
| C11 | C14 | 1.411768 |
| C11 | C15 | 1.392426 |
| C12 | H29 | 1.089913 |
| C12 | H28 | 1.086736 |
| C13 | H31 | 1.092137 |
| C13 | H30 | 1.090425 |
| C13 | H32 | 1.088309 |
| C14 | C19 | 1.514435 |
| C14 | C16 | 1.389747 |
| C15 | C17 | 1.382868 |
| C15 | H33 | 1.078409 |
| C16 | C18 | 1.386535 |
| C16 | H34 | 1.080344 |
| C17 | C18 | 1.377268 |
| C17 | H36 | 1.081726 |
| C20 | H37 | 1.079096 |
| C21 | H38 | 1.078620 |
| C22 | C24 | 1.389807 |
| C22 | C23 | 1.386268 |
| C23 | C25 | 1.385136 |
| C23 | H39 | 1.081942 |
| C24 | C26 | 1.385402 |
| C24 | H40 | 1.084348 |
| C25 | C27 | 1.385569 |
| C25 | H41 | 1.081090 |
| C26 | C27 | 1.386142 |
| C26 | H42 | 1.081142 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51601779 | Eh |
| Nuclear Repulsion | 2754.80797493 | Eh |
| Electronic Energy | -4524.32399272 | Eh |
| One Electron Energy | -7906.41465760 | Eh |
| Two Electron Energy | 3382.09066488 | Eh |
| Potential Energy | -3533.32990987 | Eh |
| Kinetic Energy | 1763.81389208 | Eh |
| Virial Ratio | 2.00323284 | |
| Dispersion correction | -0.026126468 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.31737 | -12.33596 | 0.98141 |
| y | 18.18280 | -18.03034 | 0.15246 |
| z | -14.73762 | 13.70828 | -1.02934 |
| μ [Debye] | 3.63570 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51601779 | Eh |
| Final Single Point Energy | -1769.54214425 | |
| Nuclear Repulsion | 2754.80797493 | Eh |
| Dispersion correction | -0.026126468 | Eh |
Report data
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