GENERAL INFO
| Title: | mefentrifluconazole_CONF9_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207799 |
| 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 | 1.732038 |
| F2 | C19 | 1.342391 |
| F3 | C19 | 1.336374 |
| F4 | C19 | 1.336747 |
| O5 | C10 | 1.409141 |
| O5 | H35 | 0.963809 |
| O6 | C22 | 1.371983 |
| O6 | C18 | 1.366032 |
| N7 | C12 | 1.439989 |
| N7 | N8 | 1.335755 |
| N7 | C20 | 1.333447 |
| N8 | C21 | 1.308175 |
| N9 | C21 | 1.345359 |
| N9 | C20 | 1.310027 |
| C10 | C12 | 1.549356 |
| C10 | C11 | 1.534104 |
| C10 | C13 | 1.530632 |
| C11 | C14 | 1.408898 |
| C11 | C15 | 1.394905 |
| C12 | H29 | 1.089584 |
| C12 | H28 | 1.086728 |
| C13 | H30 | 1.091129 |
| C13 | H32 | 1.090041 |
| C13 | H31 | 1.086865 |
| C14 | C19 | 1.512078 |
| C14 | C16 | 1.393272 |
| C15 | C17 | 1.381169 |
| C15 | H33 | 1.078924 |
| C16 | C18 | 1.384423 |
| C16 | H34 | 1.080122 |
| C17 | C18 | 1.380129 |
| C17 | H36 | 1.081907 |
| C20 | H37 | 1.078979 |
| C21 | H38 | 1.078748 |
| C22 | C24 | 1.389080 |
| C22 | C23 | 1.386217 |
| C23 | C25 | 1.386186 |
| C23 | H39 | 1.082134 |
| C24 | C26 | 1.385629 |
| C24 | H40 | 1.082577 |
| C25 | C27 | 1.385681 |
| C25 | H41 | 1.081264 |
| C26 | C27 | 1.386612 |
| C26 | H42 | 1.081283 |
Solvation input
| CPCM Dielectric | -0.03287048Eh |
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 | -1769.53521551 | Eh |
| Nuclear Repulsion | 2708.40917420 | Eh |
| Electronic Energy | -4477.94438971 | Eh |
| One Electron Energy | -7813.67612475 | Eh |
| Two Electron Energy | 3335.73173503 | Eh |
| Potential Energy | -3533.34392294 | Eh |
| Kinetic Energy | 1763.80870742 | Eh |
| Virial Ratio | 2.00324667 | |
| Dispersion correction | -0.024518089 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.80286 | -13.83496 | 0.96790 |
| y | 20.21868 | -20.28029 | -0.06160 |
| z | -13.88629 | 12.47840 | -1.40790 |
| μ [Debye] | 4.34551 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53521551 | Eh |
| Final Single Point Energy | -1769.5597336 | |
| CPCM Dielectric | -0.03287048 | Eh |
| Nuclear Repulsion | 2708.4091742 | Eh |
| Dispersion correction | -0.024518089 | Eh |
Report data
This HTML file
