GENERAL INFO
| Title: | mefentrifluconazole_CONF14_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207965 |
| 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 | 1.727397 |
| F2 | C19 | 1.342632 |
| F3 | C19 | 1.330462 |
| F4 | C19 | 1.335837 |
| O5 | C10 | 1.393672 |
| O5 | H35 | 0.969629 |
| O6 | C22 | 1.365237 |
| O6 | C18 | 1.360553 |
| N7 | C12 | 1.443267 |
| N7 | C20 | 1.337701 |
| N7 | N8 | 1.337198 |
| N8 | C21 | 1.311749 |
| N9 | C21 | 1.346550 |
| N9 | C20 | 1.310159 |
| C10 | C12 | 1.554052 |
| C10 | C11 | 1.535956 |
| C10 | C13 | 1.525697 |
| C11 | C14 | 1.403444 |
| C11 | C15 | 1.395747 |
| C12 | H28 | 1.091315 |
| C12 | H29 | 1.088721 |
| C13 | H31 | 1.091162 |
| C13 | H30 | 1.089731 |
| C13 | H32 | 1.088316 |
| C14 | C19 | 1.516111 |
| C14 | C16 | 1.394233 |
| C15 | C17 | 1.378711 |
| C15 | H33 | 1.082228 |
| C16 | C18 | 1.380879 |
| C16 | H34 | 1.080229 |
| C17 | C18 | 1.384050 |
| C17 | H36 | 1.082251 |
| C20 | H37 | 1.079015 |
| C21 | H38 | 1.078344 |
| C22 | C24 | 1.390197 |
| C22 | C23 | 1.387198 |
| C23 | C25 | 1.384618 |
| C23 | H39 | 1.081888 |
| C24 | C26 | 1.385545 |
| C24 | H40 | 1.083023 |
| C25 | C27 | 1.385713 |
| C25 | H41 | 1.081077 |
| C26 | C27 | 1.385687 |
| C26 | H42 | 1.081140 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51860711 | Eh |
| Nuclear Repulsion | 2712.34774978 | Eh |
| Electronic Energy | -4481.86635690 | Eh |
| One Electron Energy | -7821.38213296 | Eh |
| Two Electron Energy | 3339.51577606 | Eh |
| Potential Energy | -3533.33173485 | Eh |
| Kinetic Energy | 1763.81312774 | Eh |
| Virial Ratio | 2.00323474 | |
| Dispersion correction | -0.024561615 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.79851 | -5.95215 | -0.15364 |
| y | 14.41378 | -13.57960 | 0.83418 |
| z | -13.74836 | 12.28359 | -1.46477 |
| μ [Debye] | 4.30234 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51860711 | Eh |
| Final Single Point Energy | -1769.54316873 | |
| Nuclear Repulsion | 2712.34774978 | Eh |
| Dispersion correction | -0.024561615 | Eh |
Report data
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