GENERAL INFO
| Title: | mefentrifluconazole_CONF106_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436349 |
| 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 | 1.731834 |
| F2 | C19 | 1.343374 |
| F3 | C19 | 1.336999 |
| F4 | C19 | 1.335967 |
| O5 | H35 | 0.963413 |
| O5 | C10 | 1.405620 |
| O6 | C18 | 1.366294 |
| O6 | C22 | 1.372823 |
| N7 | C12 | 1.441623 |
| N7 | C20 | 1.332160 |
| N7 | N8 | 1.336883 |
| N8 | C21 | 1.307353 |
| N9 | C21 | 1.345473 |
| N9 | C20 | 1.311180 |
| C10 | C11 | 1.535961 |
| C10 | C13 | 1.531674 |
| C10 | C12 | 1.538795 |
| C11 | C14 | 1.407699 |
| C11 | C15 | 1.394912 |
| C12 | H29 | 1.088497 |
| C12 | H28 | 1.087864 |
| C13 | H32 | 1.091491 |
| C13 | H31 | 1.089443 |
| C13 | H30 | 1.087552 |
| C14 | C16 | 1.393943 |
| C14 | C19 | 1.512810 |
| C15 | C17 | 1.381043 |
| C15 | H33 | 1.079624 |
| C16 | C18 | 1.384167 |
| C16 | H34 | 1.080232 |
| C17 | C18 | 1.381260 |
| C17 | H36 | 1.081865 |
| C20 | H37 | 1.077667 |
| C21 | H38 | 1.078587 |
| C22 | C24 | 1.385219 |
| C22 | C23 | 1.388016 |
| C23 | H39 | 1.081826 |
| C23 | C25 | 1.385188 |
| C24 | H40 | 1.081558 |
| C24 | C26 | 1.386225 |
| C25 | C27 | 1.385774 |
| C25 | H41 | 1.080573 |
| C26 | H42 | 1.080630 |
| C26 | C27 | 1.384652 |
Solvation input
| CPCM Dielectric | -0.03475073Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.53662069 | Eh |
| Nuclear Repulsion | 2605.38135462 | Eh |
| Electronic Energy | -4374.91797531 | Eh |
| One Electron Energy | -7607.19861835 | Eh |
| Two Electron Energy | 3232.28064304 | Eh |
| Potential Energy | -3533.35557819 | Eh |
| Kinetic Energy | 1763.81895749 | Eh |
| Virial Ratio | 2.00324164 | |
| Dispersion correction | -0.022091349 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.28099 | -15.40588 | -1.12489 |
| y | 19.45477 | -19.67442 | -0.21965 |
| z | -16.49462 | 14.63775 | -1.85687 |
| μ [Debye] | 5.54649 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53662069 | Eh |
| Final Single Point Energy | -1769.55871204 | |
| CPCM Dielectric | -0.03475073 | Eh |
| Nuclear Repulsion | 2605.38135462 | Eh |
| Dispersion correction | -0.022091349 | Eh |
Report data
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