GENERAL INFO
| Title: | mefentrifluconazole_CONF45_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436321 |
| 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 | 1.732254 |
| F2 | C19 | 1.343510 |
| F3 | C19 | 1.334376 |
| F4 | C19 | 1.338206 |
| O5 | C10 | 1.406065 |
| O5 | H35 | 0.970865 |
| O6 | C18 | 1.370011 |
| O6 | C22 | 1.370947 |
| N7 | C20 | 1.331079 |
| N7 | C12 | 1.444797 |
| N7 | N8 | 1.338735 |
| N8 | C21 | 1.309286 |
| N9 | C20 | 1.313047 |
| N9 | C21 | 1.343386 |
| C10 | C12 | 1.547889 |
| C10 | C11 | 1.535227 |
| C10 | C13 | 1.523757 |
| C11 | C14 | 1.405902 |
| C11 | C15 | 1.394964 |
| C12 | H28 | 1.090248 |
| C12 | H29 | 1.086571 |
| C13 | H31 | 1.089235 |
| C13 | H30 | 1.089395 |
| C13 | H32 | 1.091291 |
| C14 | C19 | 1.511545 |
| C14 | C16 | 1.393318 |
| C15 | H33 | 1.081389 |
| C15 | C17 | 1.381286 |
| C16 | C18 | 1.383264 |
| C16 | H34 | 1.080863 |
| C17 | C18 | 1.380011 |
| C17 | H36 | 1.081778 |
| C20 | H37 | 1.078185 |
| C21 | H38 | 1.078449 |
| C22 | C23 | 1.386865 |
| C22 | C24 | 1.389399 |
| C23 | H39 | 1.082095 |
| C23 | C25 | 1.385676 |
| C24 | H40 | 1.082491 |
| C24 | C26 | 1.385931 |
| C25 | H41 | 1.081202 |
| C25 | C27 | 1.385834 |
| C26 | H42 | 1.081244 |
| C26 | C27 | 1.385994 |
Solvation input
| CPCM Dielectric | -0.03662719Eh |
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 | -1769.53737598 | Eh |
| Nuclear Repulsion | 2718.70904865 | Eh |
| Electronic Energy | -4488.24642463 | Eh |
| One Electron Energy | -7834.68921797 | Eh |
| Two Electron Energy | 3346.44279334 | Eh |
| Potential Energy | -3533.34643857 | Eh |
| Kinetic Energy | 1763.80906260 | Eh |
| Virial Ratio | 2.00324769 | |
| Dispersion correction | -0.024082221 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.09009 | -13.36312 | 0.72697 |
| y | 17.92189 | -16.41509 | 1.50680 |
| z | -16.63970 | 14.11387 | -2.52583 |
| μ [Debye] | 7.70076 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53737598 | Eh |
| Final Single Point Energy | -1769.5614582 | |
| CPCM Dielectric | -0.03662719 | Eh |
| Nuclear Repulsion | 2718.70904865 | Eh |
| Dispersion correction | -0.024082221 | Eh |
Report data
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