GENERAL INFO
| Title: | mefentrifluconazole_CONF111_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436346 |
| 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 | 1.731925 |
| F2 | C19 | 1.343251 |
| F3 | C19 | 1.337745 |
| F4 | C19 | 1.335612 |
| O5 | H35 | 0.963782 |
| O5 | C10 | 1.408577 |
| O6 | C22 | 1.370641 |
| O6 | C18 | 1.364935 |
| N7 | C12 | 1.440495 |
| N7 | C20 | 1.334507 |
| N7 | N8 | 1.335766 |
| N8 | C21 | 1.306666 |
| N9 | C20 | 1.310455 |
| N9 | C21 | 1.346554 |
| C10 | C11 | 1.532949 |
| C10 | C13 | 1.530016 |
| C10 | C12 | 1.546814 |
| C11 | C14 | 1.408556 |
| C11 | C15 | 1.393908 |
| C12 | H29 | 1.090337 |
| C12 | H28 | 1.086487 |
| C13 | H30 | 1.091436 |
| C13 | H32 | 1.090589 |
| C13 | H31 | 1.087347 |
| C14 | C19 | 1.512238 |
| C14 | C16 | 1.391276 |
| C15 | C17 | 1.383177 |
| C15 | H33 | 1.080005 |
| C16 | H34 | 1.080247 |
| C16 | C18 | 1.384382 |
| C17 | C18 | 1.381666 |
| C17 | H36 | 1.081720 |
| C20 | H37 | 1.078692 |
| C21 | H38 | 1.078595 |
| C22 | C24 | 1.388485 |
| C22 | C23 | 1.386841 |
| C23 | C25 | 1.385704 |
| C23 | H39 | 1.082054 |
| C24 | H40 | 1.082193 |
| C24 | C26 | 1.385975 |
| C25 | H41 | 1.081226 |
| C25 | C27 | 1.385555 |
| C26 | H42 | 1.081167 |
| C26 | C27 | 1.386195 |
Solvation input
| CPCM Dielectric | -0.03862535Eh |
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 | -1769.53541577 | Eh |
| Nuclear Repulsion | 2647.52900932 | Eh |
| Electronic Energy | -4417.06442509 | Eh |
| One Electron Energy | -7692.30035504 | Eh |
| Two Electron Energy | 3275.23592995 | Eh |
| Potential Energy | -3533.33414588 | Eh |
| Kinetic Energy | 1763.79873011 | Eh |
| Virial Ratio | 2.00325246 | |
| Dispersion correction | -0.023340329 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.41266 | -6.12261 | 0.29005 |
| y | 19.54092 | -18.88200 | 0.65892 |
| z | -7.51110 | 5.49786 | -2.01324 |
| μ [Debye] | 5.43459 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53541577 | Eh |
| Final Single Point Energy | -1769.5587561 | |
| CPCM Dielectric | -0.03862535 | Eh |
| Nuclear Repulsion | 2647.52900932 | Eh |
| Dispersion correction | -0.023340329 | Eh |
Report data
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