GENERAL INFO
| Title: | mefentrifluconazole_CONF134_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207844 |
| 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 | 1.731701 |
| F2 | C19 | 1.344079 |
| F3 | C19 | 1.335704 |
| F4 | C19 | 1.336308 |
| O5 | C10 | 1.406089 |
| O5 | H35 | 0.962548 |
| O6 | C22 | 1.371709 |
| O6 | C18 | 1.364586 |
| N7 | C12 | 1.439335 |
| N7 | N8 | 1.337351 |
| N7 | C20 | 1.332864 |
| N8 | C21 | 1.307860 |
| N9 | C21 | 1.345974 |
| N9 | C20 | 1.311104 |
| C10 | C12 | 1.555320 |
| C10 | C11 | 1.529602 |
| C10 | C13 | 1.527938 |
| C11 | C14 | 1.407208 |
| C11 | C15 | 1.395024 |
| C12 | H29 | 1.089937 |
| C12 | H28 | 1.086821 |
| C13 | H32 | 1.091463 |
| C13 | H31 | 1.089339 |
| C13 | H30 | 1.088148 |
| C14 | C19 | 1.513317 |
| C14 | C16 | 1.394625 |
| C15 | C17 | 1.380563 |
| C15 | H33 | 1.079719 |
| C16 | C18 | 1.384085 |
| C16 | H34 | 1.080118 |
| C17 | C18 | 1.381599 |
| C17 | H36 | 1.081847 |
| C20 | H37 | 1.078085 |
| C21 | H38 | 1.078653 |
| C22 | C24 | 1.388818 |
| C22 | C23 | 1.386430 |
| C23 | C25 | 1.385744 |
| C23 | H39 | 1.082041 |
| C24 | C26 | 1.385812 |
| C24 | H40 | 1.082305 |
| C25 | C27 | 1.385578 |
| C25 | H41 | 1.081159 |
| C26 | C27 | 1.386284 |
| C26 | H42 | 1.081243 |
Solvation input
| CPCM Dielectric | -0.03534851Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.53473534 | Eh |
| Nuclear Repulsion | 2594.87229422 | Eh |
| Electronic Energy | -4364.40702957 | Eh |
| One Electron Energy | -7586.36200986 | Eh |
| Two Electron Energy | 3221.95498029 | Eh |
| Potential Energy | -3533.33644700 | Eh |
| Kinetic Energy | 1763.80171166 | Eh |
| Virial Ratio | 2.00325038 | |
| Dispersion correction | -0.021827496 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.95375 | -15.74112 | -0.78737 |
| y | 21.18814 | -20.71350 | 0.47464 |
| z | -13.26547 | 11.61638 | -1.64909 |
| μ [Debye] | 4.79905 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53473534 | Eh |
| Final Single Point Energy | -1769.55656284 | |
| CPCM Dielectric | -0.03534851 | Eh |
| Nuclear Repulsion | 2594.87229422 | Eh |
| Dispersion correction | -0.021827496 | Eh |
Report data
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