GENERAL INFO
| Title: | mefentrifluconazole_CONF60_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207872 |
| 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 | 1.732303 |
| F2 | C19 | 1.343460 |
| F3 | C19 | 1.334584 |
| F4 | C19 | 1.335935 |
| O5 | C10 | 1.404779 |
| O5 | H35 | 0.964247 |
| O6 | C22 | 1.366661 |
| O6 | C18 | 1.361627 |
| N7 | C12 | 1.441535 |
| N7 | N8 | 1.334905 |
| N7 | C20 | 1.334850 |
| N8 | C21 | 1.309316 |
| N9 | C21 | 1.346378 |
| N9 | C20 | 1.310904 |
| C10 | C12 | 1.554098 |
| C10 | C13 | 1.531030 |
| C10 | C11 | 1.527233 |
| C11 | C14 | 1.409346 |
| C11 | C15 | 1.394287 |
| C12 | H29 | 1.091335 |
| C12 | H28 | 1.087026 |
| C13 | H32 | 1.092436 |
| C13 | H30 | 1.090168 |
| C13 | H31 | 1.087544 |
| C14 | C19 | 1.514570 |
| C14 | C16 | 1.393885 |
| C15 | C17 | 1.380720 |
| C15 | H33 | 1.079268 |
| C16 | C18 | 1.384707 |
| C16 | H34 | 1.080157 |
| C17 | C18 | 1.380305 |
| C17 | H36 | 1.082034 |
| C20 | H37 | 1.078922 |
| C21 | H38 | 1.078973 |
| C22 | C24 | 1.389044 |
| C22 | C23 | 1.386262 |
| C23 | C25 | 1.385867 |
| C23 | H39 | 1.082059 |
| C24 | C26 | 1.385601 |
| C24 | H40 | 1.082578 |
| C25 | C27 | 1.385119 |
| C25 | H41 | 1.081293 |
| C26 | C27 | 1.386248 |
| C26 | H42 | 1.081260 |
Solvation input
| CPCM Dielectric | -0.03094009Eh |
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 | -1769.54356085 | Eh |
| Nuclear Repulsion | 2691.62110936 | Eh |
| Electronic Energy | -4461.16467021 | Eh |
| One Electron Energy | -7780.36126770 | Eh |
| Two Electron Energy | 3319.19659749 | Eh |
| Potential Energy | -3533.34812524 | Eh |
| Kinetic Energy | 1763.80456439 | Eh |
| Virial Ratio | 2.00325376 | |
| Dispersion correction | -0.023844049 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.37294 | -13.97230 | 1.40064 |
| y | 21.52264 | -21.08605 | 0.43659 |
| z | -12.44627 | 11.88077 | -0.56550 |
| μ [Debye] | 3.99652 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54356085 | Eh |
| Final Single Point Energy | -1769.5674049 | |
| CPCM Dielectric | -0.03094009 | Eh |
| Nuclear Repulsion | 2691.62110936 | Eh |
| Dispersion correction | -0.023844049 | Eh |
Report data
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