GENERAL INFO
| Title: | mefentrifluconazole_CONF120_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436387 |
| 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 | 1.732050 |
| F2 | C19 | 1.343300 |
| F3 | C19 | 1.337051 |
| F4 | C19 | 1.335283 |
| O5 | H35 | 0.963014 |
| O5 | C10 | 1.403216 |
| O6 | C22 | 1.368222 |
| O6 | C18 | 1.360860 |
| N7 | C20 | 1.334668 |
| N7 | N8 | 1.335618 |
| N7 | C12 | 1.442109 |
| N8 | C21 | 1.308313 |
| N9 | C21 | 1.347244 |
| N9 | C20 | 1.311738 |
| C10 | C12 | 1.538999 |
| C10 | C13 | 1.532244 |
| C10 | C11 | 1.535597 |
| C11 | C14 | 1.407811 |
| C11 | C15 | 1.394139 |
| C12 | H29 | 1.088634 |
| C12 | H28 | 1.088223 |
| C13 | H30 | 1.090811 |
| C13 | H32 | 1.089513 |
| C13 | H31 | 1.086923 |
| C14 | C19 | 1.513069 |
| C14 | C16 | 1.392581 |
| C15 | C17 | 1.382291 |
| C15 | H33 | 1.080290 |
| C16 | H34 | 1.080695 |
| C16 | C18 | 1.384334 |
| C17 | C18 | 1.383003 |
| C17 | H36 | 1.082005 |
| C20 | H37 | 1.078171 |
| C21 | H38 | 1.079179 |
| C22 | C23 | 1.388965 |
| C22 | C24 | 1.386082 |
| C23 | H39 | 1.082708 |
| C23 | C25 | 1.385308 |
| C24 | H40 | 1.082337 |
| C24 | C26 | 1.386325 |
| C25 | H41 | 1.081453 |
| C25 | C27 | 1.386616 |
| C26 | C27 | 1.385378 |
| C26 | H42 | 1.081516 |
Solvation input
| CPCM Dielectric | -0.03037436Eh |
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 | -1769.54705520 | Eh |
| Nuclear Repulsion | 2571.87864413 | Eh |
| Electronic Energy | -4341.42569933 | Eh |
| One Electron Energy | -7540.09482360 | Eh |
| Two Electron Energy | 3198.66912427 | Eh |
| Potential Energy | -3533.34578543 | Eh |
| Kinetic Energy | 1763.79873023 | Eh |
| Virial Ratio | 2.00325906 | |
| Dispersion correction | -0.021826864 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.79031 | -5.57223 | -1.78192 |
| y | 20.29238 | -20.60487 | -0.31249 |
| z | -0.58940 | 0.02117 | -0.56823 |
| μ [Debye] | 4.81989 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.5470552 | Eh |
| Final Single Point Energy | -1769.56888206 | |
| CPCM Dielectric | -0.03037436 | Eh |
| Nuclear Repulsion | 2571.87864413 | Eh |
| Dispersion correction | -0.021826864 | Eh |
Report data
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