GENERAL INFO
| Title: | mefentrifluconazole_CONF193_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207833 |
| 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 | 1.732080 |
| F2 | C19 | 1.343173 |
| F3 | C19 | 1.338685 |
| F4 | C19 | 1.333324 |
| O5 | C10 | 1.403527 |
| O5 | H35 | 0.962899 |
| O6 | C22 | 1.371398 |
| O6 | C18 | 1.366197 |
| N7 | C12 | 1.443416 |
| N7 | N8 | 1.335420 |
| N7 | C20 | 1.334797 |
| N8 | C21 | 1.306475 |
| N9 | C21 | 1.346165 |
| N9 | C20 | 1.309979 |
| C10 | C12 | 1.541060 |
| C10 | C11 | 1.535995 |
| C10 | C13 | 1.529615 |
| C11 | C14 | 1.406356 |
| C11 | C15 | 1.396503 |
| C12 | H28 | 1.088904 |
| C12 | H29 | 1.088290 |
| C13 | H30 | 1.091218 |
| C13 | H32 | 1.090558 |
| C13 | H31 | 1.087327 |
| C14 | C19 | 1.512269 |
| C14 | C16 | 1.394101 |
| C15 | C17 | 1.380271 |
| C15 | H33 | 1.080883 |
| C16 | C18 | 1.382912 |
| C16 | H34 | 1.079847 |
| C17 | C18 | 1.381193 |
| C17 | H36 | 1.081862 |
| C20 | H37 | 1.078951 |
| C21 | H38 | 1.078780 |
| C22 | C23 | 1.389697 |
| C22 | C24 | 1.386511 |
| C23 | C25 | 1.385880 |
| C23 | H39 | 1.083097 |
| C24 | C26 | 1.385682 |
| C24 | H40 | 1.082091 |
| C25 | C27 | 1.386148 |
| C25 | H41 | 1.081170 |
| C26 | C27 | 1.385552 |
| C26 | H42 | 1.081191 |
Solvation input
| CPCM Dielectric | -0.04136875Eh |
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 | -1769.53340645 | Eh |
| Nuclear Repulsion | 2739.69870945 | Eh |
| Electronic Energy | -4509.23211590 | Eh |
| One Electron Energy | -7876.99235659 | Eh |
| Two Electron Energy | 3367.76024070 | Eh |
| Potential Energy | -3533.35063987 | Eh |
| Kinetic Energy | 1763.81723342 | Eh |
| Virial Ratio | 2.00324080 | |
| Dispersion correction | -0.024700600 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.30837 | -14.22895 | 1.07942 |
| y | 12.63090 | -12.77815 | -0.14726 |
| z | -21.39940 | 17.74804 | -3.65136 |
| μ [Debye] | 9.68531 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53340645 | Eh |
| Final Single Point Energy | -1769.55810705 | |
| CPCM Dielectric | -0.04136875 | Eh |
| Nuclear Repulsion | 2739.69870945 | Eh |
| Dispersion correction | -0.024700600 | Eh |
Report data
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