GENERAL INFO
| Title: | mefentrifluconazole_CONF45_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436366 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H15ClF3N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.732626 |
| F2 | C19 | 1.343983 |
| F3 | C19 | 1.334049 |
| F4 | C19 | 1.338195 |
| O5 | C10 | 1.401949 |
| O5 | H35 | 0.971219 |
| O6 | C18 | 1.365354 |
| O6 | C22 | 1.366724 |
| N7 | C20 | 1.332328 |
| N7 | N8 | 1.336249 |
| N7 | C12 | 1.444441 |
| N8 | C21 | 1.310126 |
| N9 | C20 | 1.313354 |
| N9 | C21 | 1.344232 |
| C10 | C12 | 1.548489 |
| C10 | C11 | 1.536142 |
| C10 | C13 | 1.524525 |
| C11 | C15 | 1.395240 |
| C11 | C14 | 1.405919 |
| C12 | H29 | 1.086773 |
| C12 | H28 | 1.091220 |
| C13 | H31 | 1.089520 |
| C13 | H30 | 1.089703 |
| C13 | H32 | 1.091643 |
| C14 | C19 | 1.512556 |
| C14 | C16 | 1.393447 |
| C15 | H33 | 1.081733 |
| C15 | C17 | 1.381349 |
| C16 | C18 | 1.383631 |
| C16 | H34 | 1.080891 |
| C17 | C18 | 1.380604 |
| C17 | H36 | 1.082252 |
| C20 | H37 | 1.078656 |
| C21 | H38 | 1.078738 |
| C22 | C23 | 1.387359 |
| C22 | C24 | 1.389550 |
| C23 | H39 | 1.082468 |
| C23 | C25 | 1.385533 |
| C24 | H40 | 1.082650 |
| C24 | C26 | 1.385779 |
| C25 | H41 | 1.081542 |
| C25 | C27 | 1.385883 |
| C26 | H42 | 1.081492 |
| C26 | C27 | 1.385844 |
Solvation input
| CPCM Dielectric | -0.03142652Eh |
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 | -1769.54743056 | Eh |
| Nuclear Repulsion | 2712.92158562 | Eh |
| Electronic Energy | -4482.46901619 | Eh |
| One Electron Energy | -7823.08014508 | Eh |
| Two Electron Energy | 3340.61112890 | Eh |
| Potential Energy | -3533.34635187 | Eh |
| Kinetic Energy | 1763.79892130 | Eh |
| Virial Ratio | 2.00325916 | |
| Dispersion correction | -0.023817711 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.17286 | -13.46704 | 0.70582 |
| y | 17.90516 | -16.46749 | 1.43767 |
| z | -16.77097 | 14.34150 | -2.42948 |
| μ [Debye] | 7.39635 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54743056 | Eh |
| Final Single Point Energy | -1769.57124828 | |
| CPCM Dielectric | -0.03142652 | Eh |
| Nuclear Repulsion | 2712.92158562 | Eh |
| Dispersion correction | -0.023817711 | Eh |
Report data
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