GENERAL INFO
| Title: | mefentrifluconazole_CONF125_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207847 |
| 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 | 1.732112 |
| F2 | C19 | 1.335706 |
| F3 | C19 | 1.335276 |
| F4 | C19 | 1.343245 |
| O5 | C10 | 1.407523 |
| O5 | H35 | 0.962655 |
| O6 | C22 | 1.371613 |
| O6 | C18 | 1.365453 |
| N7 | C12 | 1.443032 |
| N7 | N8 | 1.336493 |
| N7 | C20 | 1.333748 |
| N8 | C21 | 1.307815 |
| N9 | C21 | 1.345245 |
| N9 | C20 | 1.311205 |
| C10 | C12 | 1.548047 |
| C10 | C13 | 1.529752 |
| C10 | C11 | 1.529707 |
| C11 | C14 | 1.408928 |
| C11 | C15 | 1.393568 |
| C12 | H28 | 1.088640 |
| C12 | H29 | 1.087011 |
| C13 | H31 | 1.091220 |
| C13 | H32 | 1.089903 |
| C13 | H30 | 1.087749 |
| C14 | C19 | 1.513816 |
| C14 | C16 | 1.393609 |
| C15 | C17 | 1.381548 |
| C15 | H33 | 1.079298 |
| C16 | C18 | 1.384670 |
| C16 | H34 | 1.080368 |
| C17 | C18 | 1.380494 |
| C17 | H36 | 1.081787 |
| C20 | H37 | 1.078348 |
| C21 | H38 | 1.078561 |
| C22 | C23 | 1.388426 |
| C22 | C24 | 1.386295 |
| C23 | C25 | 1.385766 |
| C23 | H39 | 1.082088 |
| C24 | C26 | 1.385805 |
| C24 | H40 | 1.081633 |
| C25 | C27 | 1.386040 |
| C25 | H41 | 1.080897 |
| C26 | C27 | 1.385133 |
| C26 | H42 | 1.080904 |
Solvation input
| CPCM Dielectric | -0.03420776Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.53512069 | Eh |
| Nuclear Repulsion | 2605.81880441 | Eh |
| Electronic Energy | -4375.35392510 | Eh |
| One Electron Energy | -7608.23157391 | Eh |
| Two Electron Energy | 3232.87764882 | Eh |
| Potential Energy | -3533.34546790 | Eh |
| Kinetic Energy | 1763.81034721 | Eh |
| Virial Ratio | 2.00324569 | |
| Dispersion correction | -0.022087366 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.85495 | -14.88744 | -1.03250 |
| y | 21.73224 | -20.72641 | 1.00584 |
| z | -14.52442 | 13.22182 | -1.30260 |
| μ [Debye] | 4.93825 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53512069 | Eh |
| Final Single Point Energy | -1769.55720806 | |
| CPCM Dielectric | -0.03420776 | Eh |
| Nuclear Repulsion | 2605.81880441 | Eh |
| Dispersion correction | -0.022087366 | Eh |
Report data
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