GENERAL INFO
| Title: | mefentrifluconazole_CONF39_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207819 |
| 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 | 1.732062 |
| F2 | C19 | 1.333811 |
| F3 | C19 | 1.338232 |
| F4 | C19 | 1.343606 |
| O5 | C10 | 1.407517 |
| O5 | H35 | 0.970525 |
| O6 | C22 | 1.371287 |
| O6 | C18 | 1.366401 |
| N7 | C12 | 1.445013 |
| N7 | N8 | 1.337415 |
| N7 | C20 | 1.330044 |
| N8 | C21 | 1.309371 |
| N9 | C21 | 1.343113 |
| N9 | C20 | 1.313045 |
| C10 | C12 | 1.545898 |
| C10 | C11 | 1.534711 |
| C10 | C13 | 1.524534 |
| C11 | C14 | 1.406144 |
| C11 | C15 | 1.395097 |
| C12 | H28 | 1.090745 |
| C12 | H29 | 1.087189 |
| C13 | H30 | 1.091397 |
| C13 | H32 | 1.089505 |
| C13 | H31 | 1.088630 |
| C14 | C19 | 1.512354 |
| C14 | C16 | 1.394495 |
| C15 | C17 | 1.380422 |
| C15 | H33 | 1.080792 |
| C16 | C18 | 1.383489 |
| C16 | H34 | 1.080405 |
| C17 | C18 | 1.381626 |
| C17 | H36 | 1.081825 |
| C20 | H37 | 1.078378 |
| C21 | H38 | 1.078338 |
| C22 | C24 | 1.388717 |
| C22 | C23 | 1.386155 |
| C23 | C25 | 1.385969 |
| C23 | H39 | 1.081723 |
| C24 | C26 | 1.385690 |
| C24 | H40 | 1.082180 |
| C25 | C27 | 1.385196 |
| C25 | H41 | 1.080993 |
| C26 | C27 | 1.386180 |
| C26 | H42 | 1.081003 |
Solvation input
| CPCM Dielectric | -0.03717229Eh |
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 | -1769.53844295 | Eh |
| Nuclear Repulsion | 2692.08581224 | Eh |
| Electronic Energy | -4461.62425518 | Eh |
| One Electron Energy | -7781.47577577 | Eh |
| Two Electron Energy | 3319.85152059 | Eh |
| Potential Energy | -3533.34905912 | Eh |
| Kinetic Energy | 1763.81061618 | Eh |
| Virial Ratio | 2.00324742 | |
| Dispersion correction | -0.023329295 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.46513 | -14.73762 | 0.72751 |
| y | 19.07486 | -17.63620 | 1.43866 |
| z | -15.72852 | 13.27871 | -2.44981 |
| μ [Debye] | 7.45428 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53844295 | Eh |
| Final Single Point Energy | -1769.56177224 | |
| CPCM Dielectric | -0.03717229 | Eh |
| Nuclear Repulsion | 2692.08581224 | Eh |
| Dispersion correction | -0.023329295 | Eh |
Report data
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