GENERAL INFO
| Title: | mefentrifluconazole_CONF77_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436313 |
| 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 | 1.732053 |
| F2 | C19 | 1.335886 |
| F3 | C19 | 1.334435 |
| F4 | C19 | 1.344481 |
| O5 | C10 | 1.407659 |
| O5 | H35 | 0.969377 |
| O6 | C22 | 1.371386 |
| O6 | C18 | 1.365559 |
| N7 | C20 | 1.330409 |
| N7 | C12 | 1.444326 |
| N7 | N8 | 1.338311 |
| N8 | C21 | 1.310094 |
| N9 | C20 | 1.313256 |
| N9 | C21 | 1.343400 |
| C10 | C11 | 1.529072 |
| C10 | C13 | 1.533951 |
| C10 | C12 | 1.545821 |
| C11 | C15 | 1.394101 |
| C11 | C14 | 1.408369 |
| C12 | H28 | 1.088535 |
| C12 | H29 | 1.087355 |
| C13 | H31 | 1.089305 |
| C13 | H32 | 1.091075 |
| C13 | H30 | 1.090060 |
| C14 | C16 | 1.394210 |
| C14 | C19 | 1.514271 |
| C15 | C17 | 1.381110 |
| C15 | H33 | 1.079600 |
| C16 | C18 | 1.384312 |
| C16 | H34 | 1.080225 |
| C17 | H36 | 1.081863 |
| C17 | C18 | 1.381072 |
| C20 | H37 | 1.078417 |
| C21 | H38 | 1.078414 |
| C22 | C23 | 1.386636 |
| C22 | C24 | 1.388803 |
| C23 | H39 | 1.081859 |
| C23 | C25 | 1.385813 |
| C24 | H40 | 1.082178 |
| C24 | C26 | 1.385795 |
| C25 | H41 | 1.081162 |
| C25 | C27 | 1.385471 |
| C26 | H42 | 1.081081 |
| C26 | C27 | 1.386037 |
Solvation input
| CPCM Dielectric | -0.03532215Eh |
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 | -1769.53704699 | Eh |
| Nuclear Repulsion | 2603.39715669 | Eh |
| Electronic Energy | -4372.93420368 | Eh |
| One Electron Energy | -7603.82292266 | Eh |
| Two Electron Energy | 3230.88871898 | Eh |
| Potential Energy | -3533.33670235 | Eh |
| Kinetic Energy | 1763.79965536 | Eh |
| Virial Ratio | 2.00325286 | |
| Dispersion correction | -0.021911580 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.52896 | -13.62393 | -1.09497 |
| y | 26.14682 | -23.86237 | 2.28445 |
| z | -10.14161 | 9.78806 | -0.35355 |
| μ [Debye] | 6.50158 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53704699 | Eh |
| Final Single Point Energy | -1769.55895857 | |
| CPCM Dielectric | -0.03532215 | Eh |
| Nuclear Repulsion | 2603.39715669 | Eh |
| Dispersion correction | -0.021911580 | Eh |
Report data
This HTML file
