GENERAL INFO
| Title: | mefentrifluconazole_CONF97_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207796 |
| 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 | 1.732025 |
| F2 | C19 | 1.344735 |
| F3 | C19 | 1.335464 |
| F4 | C19 | 1.334992 |
| O5 | C10 | 1.407139 |
| O5 | H35 | 0.969067 |
| O6 | C22 | 1.371146 |
| O6 | C18 | 1.365176 |
| N7 | C12 | 1.443686 |
| N7 | N8 | 1.338224 |
| N7 | C20 | 1.330580 |
| N8 | C21 | 1.309937 |
| N9 | C21 | 1.343473 |
| N9 | C20 | 1.312793 |
| C10 | C12 | 1.545650 |
| C10 | C13 | 1.533604 |
| C10 | C11 | 1.528309 |
| C11 | C14 | 1.408274 |
| C11 | C15 | 1.393767 |
| C12 | H28 | 1.088600 |
| C12 | H29 | 1.087696 |
| C13 | H31 | 1.091169 |
| C13 | H32 | 1.089861 |
| C13 | H30 | 1.088797 |
| C14 | C19 | 1.513972 |
| C14 | C16 | 1.392720 |
| C15 | C17 | 1.382551 |
| C15 | H33 | 1.079920 |
| C16 | C18 | 1.383727 |
| C16 | H34 | 1.080534 |
| C17 | C18 | 1.382439 |
| C17 | H36 | 1.081757 |
| C20 | H37 | 1.078336 |
| C21 | H38 | 1.078425 |
| C22 | C24 | 1.388720 |
| C22 | C23 | 1.386922 |
| C23 | C25 | 1.385628 |
| C23 | H39 | 1.082045 |
| C24 | C26 | 1.385904 |
| C24 | H40 | 1.082151 |
| C25 | C27 | 1.385638 |
| C25 | H41 | 1.081246 |
| C26 | C27 | 1.386086 |
| C26 | H42 | 1.081188 |
Solvation input
| CPCM Dielectric | -0.03602184Eh |
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 | -1769.53716132 | Eh |
| Nuclear Repulsion | 2574.44171628 | Eh |
| Electronic Energy | -4343.97887760 | Eh |
| One Electron Energy | -7545.66888745 | Eh |
| Two Electron Energy | 3201.69000986 | Eh |
| Potential Energy | -3533.33769800 | Eh |
| Kinetic Energy | 1763.80053668 | Eh |
| Virial Ratio | 2.00325242 | |
| Dispersion correction | -0.021728117 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.87023 | -5.62029 | -1.75007 |
| y | 22.24960 | -21.02914 | 1.22046 |
| z | 0.45296 | 0.38530 | 0.83826 |
| μ [Debye] | 5.82673 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53716132 | Eh |
| Final Single Point Energy | -1769.55888944 | |
| CPCM Dielectric | -0.03602184 | Eh |
| Nuclear Repulsion | 2574.44171628 | Eh |
| Dispersion correction | -0.021728117 | Eh |
Report data
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