GENERAL INFO
| Title: | mefentrifluconazole_CONF28_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207957 |
| 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 | 1.727240 |
| F2 | C19 | 1.344436 |
| F3 | C19 | 1.337125 |
| F4 | C19 | 1.334434 |
| O5 | C10 | 1.406764 |
| O5 | H35 | 0.972691 |
| O6 | C22 | 1.365272 |
| O6 | C18 | 1.359939 |
| N7 | C12 | 1.448226 |
| N7 | C20 | 1.338088 |
| N7 | N8 | 1.337912 |
| N8 | C21 | 1.311440 |
| N9 | C21 | 1.344112 |
| N9 | C20 | 1.310284 |
| C10 | C11 | 1.550853 |
| C10 | C12 | 1.544797 |
| C10 | C13 | 1.528392 |
| C11 | C14 | 1.410058 |
| C11 | C15 | 1.395981 |
| C12 | H28 | 1.092656 |
| C12 | H29 | 1.084143 |
| C13 | H31 | 1.090916 |
| C13 | H32 | 1.089402 |
| C13 | H30 | 1.083030 |
| C14 | C19 | 1.509731 |
| C14 | C16 | 1.394220 |
| C15 | C17 | 1.380767 |
| C15 | H33 | 1.078436 |
| C16 | C18 | 1.383038 |
| C16 | H34 | 1.080864 |
| C17 | C18 | 1.380200 |
| C17 | H36 | 1.082001 |
| C20 | H37 | 1.077657 |
| C21 | H38 | 1.078496 |
| C22 | C23 | 1.389362 |
| C22 | C24 | 1.386436 |
| C23 | C25 | 1.384765 |
| C23 | H39 | 1.082421 |
| C24 | C26 | 1.385215 |
| C24 | H40 | 1.081797 |
| C25 | C27 | 1.386095 |
| C25 | H41 | 1.081057 |
| C26 | C27 | 1.385403 |
| C26 | H42 | 1.081013 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.52105502 | Eh |
| Nuclear Repulsion | 2699.95153964 | Eh |
| Electronic Energy | -4469.47259465 | Eh |
| One Electron Energy | -7796.24285073 | Eh |
| Two Electron Energy | 3326.77025608 | Eh |
| Potential Energy | -3533.31831989 | Eh |
| Kinetic Energy | 1763.79726488 | Eh |
| Virial Ratio | 2.00324515 | |
| Dispersion correction | -0.023437943 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.15873 | -18.55458 | 0.60414 |
| y | 4.20266 | -4.59815 | -0.39549 |
| z | 15.69589 | -15.58637 | 0.10952 |
| μ [Debye] | 1.85638 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.52105502 | Eh |
| Final Single Point Energy | -1769.54449296 | |
| Nuclear Repulsion | 2699.95153964 | Eh |
| Dispersion correction | -0.023437943 | Eh |
Report data
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