GENERAL INFO
| Title: | mefentrifluconazole_CONF105_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436391 |
| 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 | 1.731974 |
| F2 | C19 | 1.343495 |
| F3 | C19 | 1.337315 |
| F4 | C19 | 1.334358 |
| O5 | H35 | 0.963367 |
| O5 | C10 | 1.403899 |
| O6 | C18 | 1.360108 |
| O6 | C22 | 1.366925 |
| N7 | C20 | 1.335073 |
| N7 | C12 | 1.442470 |
| N7 | N8 | 1.335693 |
| N8 | C21 | 1.308230 |
| N9 | C20 | 1.311788 |
| N9 | C21 | 1.347365 |
| C10 | C11 | 1.536362 |
| C10 | C13 | 1.531811 |
| C10 | C12 | 1.539279 |
| C11 | C14 | 1.407289 |
| C11 | C15 | 1.395473 |
| C12 | H28 | 1.088262 |
| C12 | H29 | 1.088430 |
| C13 | H32 | 1.089922 |
| C13 | H30 | 1.091599 |
| C13 | H31 | 1.087748 |
| C14 | C16 | 1.395236 |
| C14 | C19 | 1.513797 |
| C15 | C17 | 1.380127 |
| C15 | H33 | 1.080129 |
| C16 | C18 | 1.384315 |
| C16 | H34 | 1.080124 |
| C17 | C18 | 1.382562 |
| C17 | H36 | 1.082393 |
| C20 | H37 | 1.078271 |
| C21 | H38 | 1.079225 |
| C22 | C23 | 1.386974 |
| C22 | C24 | 1.388837 |
| C23 | H39 | 1.082372 |
| C23 | C25 | 1.385575 |
| C24 | H40 | 1.082498 |
| C24 | C26 | 1.385901 |
| C25 | H41 | 1.081474 |
| C25 | C27 | 1.385670 |
| C26 | H42 | 1.081415 |
| C26 | C27 | 1.386156 |
Solvation input
| CPCM Dielectric | -0.02988722Eh |
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 | -1769.54669956 | Eh |
| Nuclear Repulsion | 2595.91522373 | Eh |
| Electronic Energy | -4365.46192328 | Eh |
| One Electron Energy | -7588.28112220 | Eh |
| Two Electron Energy | 3222.81919892 | Eh |
| Potential Energy | -3533.33668677 | Eh |
| Kinetic Energy | 1763.78998721 | Eh |
| Virial Ratio | 2.00326383 | |
| Dispersion correction | -0.021936683 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.54592 | -14.06537 | -1.51945 |
| y | 23.76010 | -23.35647 | 0.40363 |
| z | -11.77159 | 10.52796 | -1.24364 |
| μ [Debye] | 5.09520 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54669956 | Eh |
| Final Single Point Energy | -1769.56863624 | |
| CPCM Dielectric | -0.02988722 | Eh |
| Nuclear Repulsion | 2595.91522373 | Eh |
| Dispersion correction | -0.021936683 | Eh |
Report data
This HTML file
