GENERAL INFO
| Title: | mefentrifluconazole_CONF92_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207863 |
| 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 | 1.732004 |
| F2 | C19 | 1.335162 |
| F3 | C19 | 1.345486 |
| F4 | C19 | 1.334504 |
| O5 | C10 | 1.403284 |
| O5 | H35 | 0.969787 |
| O6 | C22 | 1.367136 |
| O6 | C18 | 1.359521 |
| N7 | C12 | 1.445246 |
| N7 | N8 | 1.336357 |
| N7 | C20 | 1.332232 |
| N8 | C21 | 1.310667 |
| N9 | C21 | 1.344189 |
| N9 | C20 | 1.313264 |
| C10 | C12 | 1.545190 |
| C10 | C13 | 1.534394 |
| C10 | C11 | 1.530309 |
| C11 | C14 | 1.407048 |
| C11 | C15 | 1.395089 |
| C12 | H29 | 1.089005 |
| C12 | H28 | 1.088817 |
| C13 | H30 | 1.091369 |
| C13 | H31 | 1.090540 |
| C13 | H32 | 1.089720 |
| C14 | C19 | 1.515283 |
| C14 | C16 | 1.395878 |
| C15 | C17 | 1.379361 |
| C15 | H33 | 1.079990 |
| C16 | C18 | 1.383968 |
| C16 | H34 | 1.080110 |
| C17 | C18 | 1.383005 |
| C17 | H36 | 1.082262 |
| C20 | H37 | 1.078794 |
| C21 | H38 | 1.078905 |
| C22 | C24 | 1.388738 |
| C22 | C23 | 1.386449 |
| C23 | C25 | 1.385700 |
| C23 | H39 | 1.082166 |
| C24 | C26 | 1.385916 |
| C24 | H40 | 1.082545 |
| C25 | C27 | 1.385363 |
| C25 | H41 | 1.081344 |
| C26 | C27 | 1.386241 |
| C26 | H42 | 1.081395 |
Solvation input
| CPCM Dielectric | -0.03061764Eh |
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 | -1769.54737856 | Eh |
| Nuclear Repulsion | 2600.82125342 | Eh |
| Electronic Energy | -4370.36863198 | Eh |
| One Electron Energy | -7598.64675210 | Eh |
| Two Electron Energy | 3228.27812012 | Eh |
| Potential Energy | -3533.33700894 | Eh |
| Kinetic Energy | 1763.78963038 | Eh |
| Virial Ratio | 2.00326442 | |
| Dispersion correction | -0.021792551 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.35148 | -15.42405 | -1.07257 |
| y | 23.03427 | -21.28678 | 1.74749 |
| z | -14.56436 | 13.31440 | -1.24996 |
| μ [Debye] | 6.10377 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54737856 | Eh |
| Final Single Point Energy | -1769.56917111 | |
| CPCM Dielectric | -0.03061764 | Eh |
| Nuclear Repulsion | 2600.82125342 | Eh |
| Dispersion correction | -0.021792551 | Eh |
Report data
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