GENERAL INFO
| Title: | mefentrifluconazole_CONF166_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207900 |
| 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 | 1.732007 |
| F2 | C19 | 1.334520 |
| F3 | C19 | 1.334520 |
| F4 | C19 | 1.345643 |
| O5 | C10 | 1.400611 |
| O5 | H35 | 0.970407 |
| O6 | C22 | 1.365635 |
| O6 | C18 | 1.360568 |
| N7 | C12 | 1.446271 |
| N7 | N8 | 1.336661 |
| N7 | C20 | 1.333006 |
| N8 | C21 | 1.310208 |
| N9 | C21 | 1.344079 |
| N9 | C20 | 1.312610 |
| C10 | C12 | 1.549841 |
| C10 | C13 | 1.532223 |
| C10 | C11 | 1.531139 |
| C11 | C14 | 1.409294 |
| C11 | C15 | 1.394566 |
| C12 | H29 | 1.091378 |
| C12 | H28 | 1.085696 |
| C13 | H32 | 1.091903 |
| C13 | H31 | 1.090902 |
| C13 | H30 | 1.089080 |
| C14 | C19 | 1.515449 |
| C14 | C16 | 1.392262 |
| C15 | C17 | 1.383284 |
| C15 | H33 | 1.080369 |
| C16 | C18 | 1.383860 |
| C16 | H34 | 1.080480 |
| C17 | C18 | 1.382052 |
| C17 | H36 | 1.082058 |
| C20 | H37 | 1.078685 |
| C21 | H38 | 1.078809 |
| C22 | C23 | 1.388814 |
| C22 | C24 | 1.387684 |
| C23 | C25 | 1.386362 |
| C23 | H39 | 1.082439 |
| C24 | C26 | 1.385118 |
| C24 | H40 | 1.082414 |
| C25 | C27 | 1.385955 |
| C25 | H41 | 1.081548 |
| C26 | C27 | 1.385805 |
| C26 | H42 | 1.081555 |
Solvation input
| CPCM Dielectric | -0.03194023Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.54509827 | Eh |
| Nuclear Repulsion | 2564.61138556 | Eh |
| Electronic Energy | -4334.15648382 | Eh |
| One Electron Energy | -7526.06312259 | Eh |
| Two Electron Energy | 3191.90663877 | Eh |
| Potential Energy | -3533.33288926 | Eh |
| Kinetic Energy | 1763.78779100 | Eh |
| Virial Ratio | 2.00326417 | |
| Dispersion correction | -0.021336334 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.94586 | -7.57446 | -1.62859 |
| y | 20.82222 | -19.60494 | 1.21729 |
| z | -6.52881 | 5.57594 | -0.95286 |
| μ [Debye] | 5.70749 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54509827 | Eh |
| Final Single Point Energy | -1769.5664346 | |
| CPCM Dielectric | -0.03194023 | Eh |
| Nuclear Repulsion | 2564.61138556 | Eh |
| Dispersion correction | -0.021336334 | Eh |
Report data
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