GENERAL INFO
| Title: | mefentrifluconazole_CONF107_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207919 |
| 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 | 1.731763 |
| F2 | C19 | 1.343617 |
| F3 | C19 | 1.336997 |
| F4 | C19 | 1.335279 |
| O5 | C10 | 1.403133 |
| O5 | H35 | 0.963506 |
| O6 | C22 | 1.369013 |
| O6 | C18 | 1.360193 |
| N7 | C12 | 1.441956 |
| N7 | N8 | 1.335459 |
| N7 | C20 | 1.334634 |
| N8 | C21 | 1.308242 |
| N9 | C21 | 1.347238 |
| N9 | C20 | 1.311550 |
| C10 | C12 | 1.539120 |
| C10 | C11 | 1.535912 |
| C10 | C13 | 1.532634 |
| C11 | C14 | 1.406328 |
| C11 | C15 | 1.395786 |
| C12 | H29 | 1.088878 |
| C12 | H28 | 1.088360 |
| C13 | H30 | 1.091677 |
| C13 | H32 | 1.089895 |
| C13 | H31 | 1.087939 |
| C14 | C19 | 1.513747 |
| C14 | C16 | 1.395317 |
| C15 | C17 | 1.379679 |
| C15 | H33 | 1.080231 |
| C16 | C18 | 1.384049 |
| C16 | H34 | 1.080075 |
| C17 | C18 | 1.383130 |
| C17 | H36 | 1.082293 |
| C20 | H37 | 1.078236 |
| C21 | H38 | 1.079125 |
| C22 | C24 | 1.388567 |
| C22 | C23 | 1.385471 |
| C23 | C25 | 1.386450 |
| C23 | H39 | 1.082188 |
| C24 | C26 | 1.385161 |
| C24 | H40 | 1.082661 |
| C25 | C27 | 1.385162 |
| C25 | H41 | 1.081304 |
| C26 | C27 | 1.386710 |
| C26 | H42 | 1.081359 |
Solvation input
| CPCM Dielectric | -0.03002725Eh |
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 | -1769.54685582 | Eh |
| Nuclear Repulsion | 2603.26425071 | Eh |
| Electronic Energy | -4372.81110653 | Eh |
| One Electron Energy | -7603.07162155 | Eh |
| Two Electron Energy | 3230.26051502 | Eh |
| Potential Energy | -3533.34598265 | Eh |
| Kinetic Energy | 1763.79912684 | Eh |
| Virial Ratio | 2.00325872 | |
| Dispersion correction | -0.022029372 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.16141 | -15.36620 | -1.20479 |
| y | 21.08544 | -21.12129 | -0.03585 |
| z | -15.15395 | 13.41776 | -1.73619 |
| μ [Debye] | 5.37226 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54685582 | Eh |
| Final Single Point Energy | -1769.56888519 | |
| CPCM Dielectric | -0.03002725 | Eh |
| Nuclear Repulsion | 2603.26425071 | Eh |
| Dispersion correction | -0.022029372 | Eh |
Report data
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