GENERAL INFO
| Title: | pyraflufen-ethyl_CONF81_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362657 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H13Cl2F3N2O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.702081 |
| Cl2 | C20 | 1.722274 |
| F3 | C17 | 1.338080 |
| F4 | C23 | 1.348220 |
| F5 | C23 | 1.343846 |
| O6 | C22 | 1.404065 |
| O6 | C18 | 1.346380 |
| O7 | C15 | 1.349015 |
| O7 | C23 | 1.371496 |
| O8 | C24 | 1.314355 |
| O8 | C25 | 1.440696 |
| O9 | C24 | 1.205149 |
| N10 | C15 | 1.344645 |
| N10 | N11 | 1.324936 |
| N10 | C21 | 1.444981 |
| N11 | C12 | 1.322987 |
| C12 | C13 | 1.464382 |
| C12 | C14 | 1.403910 |
| C13 | C16 | 1.395117 |
| C13 | C17 | 1.383294 |
| C14 | C15 | 1.373906 |
| C16 | C18 | 1.387099 |
| C16 | H27 | 1.081967 |
| C17 | C19 | 1.380337 |
| C18 | C20 | 1.397627 |
| C19 | C20 | 1.381319 |
| C19 | H28 | 1.082165 |
| C21 | H30 | 1.086293 |
| C21 | H31 | 1.088304 |
| C21 | H29 | 1.085807 |
| C22 | C24 | 1.516662 |
| C22 | H33 | 1.092846 |
| C22 | H32 | 1.093444 |
| C23 | H34 | 1.087404 |
| C25 | H35 | 1.090443 |
| C25 | H36 | 1.091332 |
| C25 | C26 | 1.505986 |
| C26 | H38 | 1.089723 |
| C26 | H39 | 1.089728 |
| C26 | H37 | 1.090088 |
Solvation input
| CPCM Dielectric | -0.03210762Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2209.92860623 | Eh |
| Nuclear Repulsion | 2772.84121652 | Eh |
| Electronic Energy | -4982.76982275 | Eh |
| One Electron Energy | -8558.03852185 | Eh |
| Two Electron Energy | 3575.26869910 | Eh |
| Potential Energy | -4413.66000050 | Eh |
| Kinetic Energy | 2203.73139427 | Eh |
| Virial Ratio | 2.00281214 | |
| Dispersion correction | -0.019613690 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.09467 | -16.49867 | -1.40400 |
| y | 27.58629 | -26.78552 | 0.80078 |
| z | -21.47233 | 20.39418 | -1.07815 |
| μ [Debye] | 4.93846 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92860623 | Eh |
| Final Single Point Energy | -2209.94821992 | |
| CPCM Dielectric | -0.03210762 | Eh |
| Nuclear Repulsion | 2772.84121652 | Eh |
| Dispersion correction | -0.019613690 | Eh |
Report data
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