GENERAL INFO
| Title: | mefentrifluconazole_CONF82_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436311 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H15ClF3N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.732380 |
| F2 | C19 | 1.335467 |
| F3 | C19 | 1.343152 |
| F4 | C19 | 1.337794 |
| O5 | C10 | 1.408553 |
| O5 | H35 | 0.963736 |
| O6 | C22 | 1.370799 |
| O6 | C18 | 1.367853 |
| N7 | C20 | 1.334292 |
| N7 | C12 | 1.441240 |
| N7 | N8 | 1.336209 |
| N8 | C21 | 1.306289 |
| N9 | C20 | 1.310653 |
| N9 | C21 | 1.346545 |
| C10 | C13 | 1.530505 |
| C10 | C11 | 1.532499 |
| C10 | C12 | 1.548413 |
| C11 | C14 | 1.408198 |
| C11 | C15 | 1.394079 |
| C12 | H29 | 1.090295 |
| C12 | H28 | 1.086156 |
| C13 | H30 | 1.087317 |
| C13 | H31 | 1.090113 |
| C13 | H32 | 1.091185 |
| C14 | C19 | 1.512029 |
| C14 | C16 | 1.392379 |
| C15 | H33 | 1.079385 |
| C15 | C17 | 1.381487 |
| C16 | H34 | 1.080170 |
| C16 | C18 | 1.384505 |
| C17 | C18 | 1.379364 |
| C17 | H36 | 1.081985 |
| C20 | H37 | 1.078614 |
| C21 | H38 | 1.078612 |
| C22 | C24 | 1.389228 |
| C22 | C23 | 1.386926 |
| C23 | H39 | 1.082129 |
| C23 | C25 | 1.385703 |
| C24 | H40 | 1.082400 |
| C24 | C26 | 1.385831 |
| C25 | H41 | 1.081204 |
| C25 | C27 | 1.385649 |
| C26 | C27 | 1.386042 |
| C26 | H42 | 1.081208 |
Solvation input
| CPCM Dielectric | -0.03706317Eh |
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 | -1769.53466798 | Eh |
| Nuclear Repulsion | 2700.61246010 | Eh |
| Electronic Energy | -4470.14712807 | Eh |
| One Electron Energy | -7798.64073096 | Eh |
| Two Electron Energy | 3328.49360289 | Eh |
| Potential Energy | -3533.34013714 | Eh |
| Kinetic Energy | 1763.80546916 | Eh |
| Virial Ratio | 2.00324820 | |
| Dispersion correction | -0.024193325 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.86672 | -14.13974 | 1.72698 |
| y | 21.67525 | -21.06367 | 0.61157 |
| z | -13.21174 | 11.40238 | -1.80935 |
| μ [Debye] | 6.54494 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53466798 | Eh |
| Final Single Point Energy | -1769.5588613 | |
| CPCM Dielectric | -0.03706317 | Eh |
| Nuclear Repulsion | 2700.6124601 | Eh |
| Dispersion correction | -0.024193325 | Eh |
Report data
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