GENERAL INFO
| Title: | mefentrifluconazole_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436375 |
| 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 | 1.731933 |
| F2 | C19 | 1.343190 |
| F3 | C19 | 1.337068 |
| F4 | C19 | 1.335726 |
| O5 | H35 | 0.963590 |
| O5 | C10 | 1.406081 |
| O6 | C22 | 1.366922 |
| O6 | C18 | 1.360186 |
| N7 | C12 | 1.439398 |
| N7 | C20 | 1.335329 |
| N7 | N8 | 1.334664 |
| N8 | C21 | 1.309205 |
| N9 | C21 | 1.346781 |
| N9 | C20 | 1.310687 |
| C10 | C12 | 1.548974 |
| C10 | C13 | 1.530624 |
| C10 | C11 | 1.534453 |
| C11 | C14 | 1.408528 |
| C11 | C15 | 1.395279 |
| C12 | H29 | 1.090175 |
| C12 | H28 | 1.086985 |
| C13 | H32 | 1.091040 |
| C13 | H30 | 1.091856 |
| C13 | H31 | 1.087257 |
| C14 | C19 | 1.513419 |
| C14 | C16 | 1.394558 |
| C15 | C17 | 1.380441 |
| C15 | H33 | 1.079423 |
| C16 | C18 | 1.384664 |
| C16 | H34 | 1.079989 |
| C17 | H36 | 1.082346 |
| C17 | C18 | 1.381598 |
| C20 | H37 | 1.079161 |
| C21 | H38 | 1.079048 |
| C22 | C23 | 1.386867 |
| C22 | C24 | 1.388894 |
| C23 | H39 | 1.082376 |
| C23 | C25 | 1.385607 |
| C24 | H40 | 1.082566 |
| C24 | C26 | 1.385848 |
| C25 | H41 | 1.081467 |
| C25 | C27 | 1.385657 |
| C26 | H42 | 1.081494 |
| C26 | C27 | 1.386252 |
Solvation input
| CPCM Dielectric | -0.02952813Eh |
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 | -1769.54537390 | Eh |
| Nuclear Repulsion | 2674.45560657 | Eh |
| Electronic Energy | -4444.00098047 | Eh |
| One Electron Energy | -7745.71926312 | Eh |
| Two Electron Energy | 3301.71828265 | Eh |
| Potential Energy | -3533.33502043 | Eh |
| Kinetic Energy | 1763.78964653 | Eh |
| Virial Ratio | 2.00326327 | |
| Dispersion correction | -0.023704120 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.47386 | -14.02847 | 0.44538 |
| y | 22.41571 | -22.45019 | -0.03449 |
| z | -11.71723 | 10.32654 | -1.39068 |
| μ [Debye] | 3.71273 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.5453739 | Eh |
| Final Single Point Energy | -1769.56907802 | |
| CPCM Dielectric | -0.02952813 | Eh |
| Nuclear Repulsion | 2674.45560657 | Eh |
| Dispersion correction | -0.023704120 | Eh |
Report data
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