GENERAL INFO
| Title: | mefentrifluconazole_CONF165_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207834 |
| 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 | 1.732372 |
| F2 | C19 | 1.335652 |
| F3 | C19 | 1.335940 |
| F4 | C19 | 1.344178 |
| O5 | C10 | 1.406563 |
| O5 | H35 | 0.962598 |
| O6 | C22 | 1.371200 |
| O6 | C18 | 1.365632 |
| N7 | C12 | 1.440897 |
| N7 | N8 | 1.337358 |
| N7 | C20 | 1.332480 |
| N8 | C21 | 1.307604 |
| N9 | C21 | 1.345474 |
| N9 | C20 | 1.311183 |
| C10 | C12 | 1.553300 |
| C10 | C11 | 1.529800 |
| C10 | C13 | 1.527761 |
| C11 | C14 | 1.408202 |
| C11 | C15 | 1.394045 |
| C12 | H29 | 1.089979 |
| C12 | H28 | 1.086628 |
| C13 | H32 | 1.091870 |
| C13 | H31 | 1.090028 |
| C13 | H30 | 1.088602 |
| C14 | C19 | 1.513097 |
| C14 | C16 | 1.392161 |
| C15 | C17 | 1.383162 |
| C15 | H33 | 1.079668 |
| C16 | C18 | 1.383572 |
| C16 | H34 | 1.080356 |
| C17 | C18 | 1.381840 |
| C17 | H36 | 1.081685 |
| C20 | H37 | 1.077849 |
| C21 | H38 | 1.078707 |
| C22 | C24 | 1.388519 |
| C22 | C23 | 1.386383 |
| C23 | C25 | 1.385854 |
| C23 | H39 | 1.081941 |
| C24 | C26 | 1.385831 |
| C24 | H40 | 1.082267 |
| C25 | C27 | 1.385413 |
| C25 | H41 | 1.081118 |
| C26 | C27 | 1.386228 |
| C26 | H42 | 1.081122 |
Solvation input
| CPCM Dielectric | -0.03586988Eh |
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 | -1769.53513837 | Eh |
| Nuclear Repulsion | 2566.07852581 | Eh |
| Electronic Energy | -4335.61366418 | Eh |
| One Electron Energy | -7528.56445841 | Eh |
| Two Electron Energy | 3192.95079423 | Eh |
| Potential Energy | -3533.33878920 | Eh |
| Kinetic Energy | 1763.80365084 | Eh |
| Virial Ratio | 2.00324950 | |
| Dispersion correction | -0.021668630 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.62386 | -7.12392 | -1.50005 |
| y | 20.12526 | -19.87804 | 0.24722 |
| z | -0.78747 | 0.45343 | -0.33404 |
| μ [Debye] | 3.95645 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53513837 | Eh |
| Final Single Point Energy | -1769.556807 | |
| CPCM Dielectric | -0.03586988 | Eh |
| Nuclear Repulsion | 2566.07852581 | Eh |
| Dispersion correction | -0.021668630 | Eh |
Report data
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