GENERAL INFO
| Title: | mefentrifluconazole_CONF36_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207822 |
| 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 | 1.732212 |
| F2 | C19 | 1.338148 |
| F3 | C19 | 1.343874 |
| F4 | C19 | 1.334036 |
| O5 | C10 | 1.407071 |
| O5 | H35 | 0.970479 |
| O6 | C22 | 1.371139 |
| O6 | C18 | 1.367302 |
| N7 | C12 | 1.444591 |
| N7 | N8 | 1.337754 |
| N7 | C20 | 1.330313 |
| N8 | C21 | 1.309385 |
| N9 | C21 | 1.343272 |
| N9 | C20 | 1.312768 |
| C10 | C12 | 1.546444 |
| C10 | C11 | 1.534910 |
| C10 | C13 | 1.524531 |
| C11 | C14 | 1.406334 |
| C11 | C15 | 1.394908 |
| C12 | H28 | 1.090715 |
| C12 | H29 | 1.087240 |
| C13 | H32 | 1.091422 |
| C13 | H31 | 1.089453 |
| C13 | H30 | 1.088660 |
| C14 | C19 | 1.512066 |
| C14 | C16 | 1.394029 |
| C15 | C17 | 1.380888 |
| C15 | H33 | 1.080814 |
| C16 | C18 | 1.383615 |
| C16 | H34 | 1.080520 |
| C17 | C18 | 1.381032 |
| C17 | H36 | 1.081813 |
| C20 | H37 | 1.078481 |
| C21 | H38 | 1.078319 |
| C22 | C24 | 1.388697 |
| C22 | C23 | 1.386496 |
| C23 | C25 | 1.385733 |
| C23 | H39 | 1.081634 |
| C24 | C26 | 1.385781 |
| C24 | H40 | 1.082092 |
| C25 | C27 | 1.385218 |
| C25 | H41 | 1.080990 |
| C26 | C27 | 1.385884 |
| C26 | H42 | 1.080943 |
Solvation input
| CPCM Dielectric | -0.03711997Eh |
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 | -1769.53833114 | Eh |
| Nuclear Repulsion | 2695.95367857 | Eh |
| Electronic Energy | -4465.49200971 | Eh |
| One Electron Energy | -7789.18365602 | Eh |
| Two Electron Energy | 3323.69164631 | Eh |
| Potential Energy | -3533.34805367 | Eh |
| Kinetic Energy | 1763.80972253 | Eh |
| Virial Ratio | 2.00324786 | |
| Dispersion correction | -0.023429103 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.04109 | -14.28793 | 0.75317 |
| y | 19.88434 | -18.29626 | 1.58808 |
| z | -14.69509 | 12.32487 | -2.37023 |
| μ [Debye] | 7.50034 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53833114 | Eh |
| Final Single Point Energy | -1769.56176025 | |
| CPCM Dielectric | -0.03711997 | Eh |
| Nuclear Repulsion | 2695.95367857 | Eh |
| Dispersion correction | -0.023429103 | Eh |
Report data
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