GENERAL INFO
| Title: | mefentrifluconazole_CONF151_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207836 |
| 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 | 1.732366 |
| F2 | C19 | 1.343042 |
| F3 | C19 | 1.335403 |
| F4 | C19 | 1.335648 |
| O5 | C10 | 1.407156 |
| O5 | H35 | 0.962513 |
| O6 | C22 | 1.372285 |
| O6 | C18 | 1.364402 |
| N7 | C12 | 1.443772 |
| N7 | N8 | 1.336172 |
| N7 | C20 | 1.333264 |
| N8 | C21 | 1.307428 |
| N9 | C21 | 1.344659 |
| N9 | C20 | 1.311080 |
| C10 | C12 | 1.546978 |
| C10 | C13 | 1.529982 |
| C10 | C11 | 1.529589 |
| C11 | C14 | 1.409739 |
| C11 | C15 | 1.392522 |
| C12 | H28 | 1.088459 |
| C12 | H29 | 1.087179 |
| C13 | H32 | 1.091829 |
| C13 | H30 | 1.090115 |
| C13 | H31 | 1.087998 |
| C14 | C19 | 1.513315 |
| C14 | C16 | 1.391180 |
| C15 | C17 | 1.383451 |
| C15 | H33 | 1.079365 |
| C16 | C18 | 1.384397 |
| C16 | H34 | 1.080292 |
| C17 | C18 | 1.381433 |
| C17 | H36 | 1.081445 |
| C20 | H37 | 1.078262 |
| C21 | H38 | 1.078538 |
| C22 | C23 | 1.388325 |
| C22 | C24 | 1.385335 |
| C23 | C25 | 1.385608 |
| C23 | H39 | 1.082137 |
| C24 | C26 | 1.386422 |
| C24 | H40 | 1.081764 |
| C25 | C27 | 1.386377 |
| C25 | H41 | 1.081072 |
| C26 | C27 | 1.385011 |
| C26 | H42 | 1.080928 |
Solvation input
| CPCM Dielectric | -0.03457531Eh |
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 | -1769.53535697 | Eh |
| Nuclear Repulsion | 2578.99356551 | Eh |
| Electronic Energy | -4348.52892248 | Eh |
| One Electron Energy | -7554.39172750 | Eh |
| Two Electron Energy | 3205.86280502 | Eh |
| Potential Energy | -3533.35406333 | Eh |
| Kinetic Energy | 1763.81870636 | Eh |
| Virial Ratio | 2.00324106 | |
| Dispersion correction | -0.021910824 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.75547 | -7.21500 | -1.45954 |
| y | 18.77340 | -18.52254 | 0.25086 |
| z | -8.63120 | 7.79796 | -0.83324 |
| μ [Debye] | 4.31916 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53535697 | Eh |
| Final Single Point Energy | -1769.55726779 | |
| CPCM Dielectric | -0.03457531 | Eh |
| Nuclear Repulsion | 2578.99356551 | Eh |
| Dispersion correction | -0.021910824 | Eh |
Report data
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