GENERAL INFO
| Title: | mefentrifluconazole_CONF39_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207949 |
| 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 | 1.727031 |
| F2 | C19 | 1.330792 |
| F3 | C19 | 1.335048 |
| F4 | C19 | 1.342911 |
| O5 | C10 | 1.394452 |
| O5 | H35 | 0.969689 |
| O6 | C22 | 1.365357 |
| O6 | C18 | 1.359348 |
| N7 | C12 | 1.442910 |
| N7 | C20 | 1.337479 |
| N7 | N8 | 1.335861 |
| N8 | C21 | 1.312372 |
| N9 | C21 | 1.345192 |
| N9 | C20 | 1.309555 |
| C10 | C12 | 1.549653 |
| C10 | C11 | 1.535968 |
| C10 | C13 | 1.527709 |
| C11 | C14 | 1.406474 |
| C11 | C15 | 1.394146 |
| C12 | H28 | 1.091766 |
| C12 | H29 | 1.088672 |
| C13 | H30 | 1.091209 |
| C13 | H32 | 1.089852 |
| C13 | H31 | 1.087604 |
| C14 | C19 | 1.517508 |
| C14 | C16 | 1.392963 |
| C15 | C17 | 1.380473 |
| C15 | H33 | 1.081359 |
| C16 | C18 | 1.384726 |
| C16 | H34 | 1.080140 |
| C17 | C18 | 1.381276 |
| C17 | H36 | 1.081778 |
| C20 | H37 | 1.079292 |
| C21 | H38 | 1.078355 |
| C22 | C24 | 1.389173 |
| C22 | C23 | 1.386161 |
| C23 | C25 | 1.385269 |
| C23 | H39 | 1.081845 |
| C24 | C26 | 1.384762 |
| C24 | H40 | 1.082465 |
| C25 | C27 | 1.385274 |
| C25 | H41 | 1.080983 |
| C26 | C27 | 1.386139 |
| C26 | H42 | 1.081011 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51970498 | Eh |
| Nuclear Repulsion | 2688.42742026 | Eh |
| Electronic Energy | -4457.94712524 | Eh |
| One Electron Energy | -7773.64851877 | Eh |
| Two Electron Energy | 3315.70139353 | Eh |
| Potential Energy | -3533.33099339 | Eh |
| Kinetic Energy | 1763.81128841 | Eh |
| Virial Ratio | 2.00323641 | |
| Dispersion correction | -0.023179271 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.41574 | -14.97193 | 0.44381 |
| y | 18.92169 | -18.02066 | 0.90103 |
| z | -15.83586 | 14.25544 | -1.58042 |
| μ [Debye] | 4.75972 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51970498 | Eh |
| Final Single Point Energy | -1769.54288425 | |
| Nuclear Repulsion | 2688.42742026 | Eh |
| Dispersion correction | -0.023179271 | Eh |
Report data
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