GENERAL INFO
| Title: | mefentrifluconazole_CONF159_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207902 |
| 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 | 1.731997 |
| F2 | C19 | 1.336416 |
| F3 | C19 | 1.334915 |
| F4 | C19 | 1.344536 |
| O5 | C10 | 1.402868 |
| O5 | H35 | 0.962320 |
| O6 | C22 | 1.365680 |
| O6 | C18 | 1.360625 |
| N7 | C12 | 1.440197 |
| N7 | N8 | 1.335927 |
| N7 | C20 | 1.335002 |
| N8 | C21 | 1.308479 |
| N9 | C21 | 1.347154 |
| N9 | C20 | 1.311152 |
| C10 | C12 | 1.555387 |
| C10 | C11 | 1.529556 |
| C10 | C13 | 1.527667 |
| C11 | C14 | 1.407650 |
| C11 | C15 | 1.394725 |
| C12 | H29 | 1.090052 |
| C12 | H28 | 1.087373 |
| C13 | H32 | 1.091849 |
| C13 | H31 | 1.089731 |
| C13 | H30 | 1.089215 |
| C14 | C19 | 1.514154 |
| C14 | C16 | 1.392249 |
| C15 | C17 | 1.383221 |
| C15 | H33 | 1.080890 |
| C16 | C18 | 1.383867 |
| C16 | H34 | 1.080623 |
| C17 | C18 | 1.382810 |
| C17 | H36 | 1.082079 |
| C20 | H37 | 1.078557 |
| C21 | H38 | 1.079152 |
| C22 | C23 | 1.388797 |
| C22 | C24 | 1.387539 |
| C23 | C25 | 1.386349 |
| C23 | H39 | 1.082444 |
| C24 | C26 | 1.385137 |
| C24 | H40 | 1.082420 |
| C25 | C27 | 1.385952 |
| C25 | H41 | 1.081546 |
| C26 | C27 | 1.385776 |
| C26 | H42 | 1.081507 |
Solvation input
| CPCM Dielectric | -0.03112509Eh |
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 | -1769.54483951 | Eh |
| Nuclear Repulsion | 2566.98162125 | Eh |
| Electronic Energy | -4336.52646076 | Eh |
| One Electron Energy | -7530.40342449 | Eh |
| Two Electron Energy | 3193.87696373 | Eh |
| Potential Energy | -3533.33354230 | Eh |
| Kinetic Energy | 1763.78870279 | Eh |
| Virial Ratio | 2.00326351 | |
| Dispersion correction | -0.021600632 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.84792 | -8.05550 | -1.20758 |
| y | 18.99401 | -18.89430 | 0.09971 |
| z | -7.26062 | 6.25946 | -1.00116 |
| μ [Debye] | 3.99517 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54483951 | Eh |
| Final Single Point Energy | -1769.56644014 | |
| CPCM Dielectric | -0.03112509 | Eh |
| Nuclear Repulsion | 2566.98162125 | Eh |
| Dispersion correction | -0.021600632 | Eh |
Report data
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