GENERAL INFO
| Title: | mefentrifluconazole_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207925 |
| 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 | 1.732311 |
| F2 | C19 | 1.342502 |
| F3 | C19 | 1.336709 |
| F4 | C19 | 1.336944 |
| O5 | C10 | 1.405317 |
| O5 | H35 | 0.963575 |
| O6 | C22 | 1.368015 |
| O6 | C18 | 1.362740 |
| N7 | C12 | 1.439987 |
| N7 | C20 | 1.335727 |
| N7 | N8 | 1.334846 |
| N8 | C21 | 1.309279 |
| N9 | C21 | 1.347905 |
| N9 | C20 | 1.311337 |
| C10 | C12 | 1.554191 |
| C10 | C11 | 1.533193 |
| C10 | C13 | 1.530059 |
| C11 | C14 | 1.409678 |
| C11 | C15 | 1.394099 |
| C12 | H29 | 1.089970 |
| C12 | H28 | 1.087041 |
| C13 | H30 | 1.092027 |
| C13 | H32 | 1.091012 |
| C13 | H31 | 1.087663 |
| C14 | C19 | 1.512170 |
| C14 | C16 | 1.392706 |
| C15 | C17 | 1.381294 |
| C15 | H33 | 1.078703 |
| C16 | C18 | 1.383519 |
| C16 | H34 | 1.080413 |
| C17 | C18 | 1.381277 |
| C17 | H36 | 1.082348 |
| C20 | H37 | 1.079068 |
| C21 | H38 | 1.079026 |
| C22 | C23 | 1.389992 |
| C22 | C24 | 1.387149 |
| C23 | C25 | 1.385867 |
| C23 | H39 | 1.083583 |
| C24 | C26 | 1.385641 |
| C24 | H40 | 1.082451 |
| C25 | C27 | 1.386066 |
| C25 | H41 | 1.081640 |
| C26 | C27 | 1.385645 |
| C26 | H42 | 1.081496 |
Solvation input
| CPCM Dielectric | -0.02667695Eh |
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 | -1769.54325145 | Eh |
| Nuclear Repulsion | 2720.49562917 | Eh |
| Electronic Energy | -4490.03888062 | Eh |
| One Electron Energy | -7837.91839059 | Eh |
| Two Electron Energy | 3347.87950997 | Eh |
| Potential Energy | -3533.33337212 | Eh |
| Kinetic Energy | 1763.79012067 | Eh |
| Virial Ratio | 2.00326180 | |
| Dispersion correction | -0.025588571 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.92680 | -5.11012 | 0.81668 |
| y | 15.40523 | -15.28319 | 0.12205 |
| z | -11.18862 | 9.78902 | -1.39961 |
| μ [Debye] | 4.13053 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54325145 | Eh |
| Final Single Point Energy | -1769.56884002 | |
| CPCM Dielectric | -0.02667695 | Eh |
| Nuclear Repulsion | 2720.49562917 | Eh |
| Dispersion correction | -0.025588571 | Eh |
Report data
This HTML file
