GENERAL INFO
| Title: | pyraflufen-ethyl_CONF32_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362702 |
| 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 | 1.704679 |
| Cl2 | C20 | 1.722135 |
| F3 | C17 | 1.337651 |
| F4 | C23 | 1.343976 |
| F5 | C23 | 1.348366 |
| O6 | C22 | 1.403000 |
| O6 | C18 | 1.347021 |
| O7 | C23 | 1.370913 |
| O7 | C15 | 1.348823 |
| O8 | C24 | 1.318284 |
| O8 | C25 | 1.440750 |
| O9 | C24 | 1.202623 |
| N10 | N11 | 1.324599 |
| N10 | C21 | 1.445470 |
| N10 | C15 | 1.344080 |
| N11 | C12 | 1.322559 |
| C12 | C13 | 1.462944 |
| C12 | C14 | 1.405940 |
| C13 | C16 | 1.395241 |
| C13 | C17 | 1.385549 |
| C14 | C15 | 1.372385 |
| C16 | H27 | 1.081267 |
| C16 | C18 | 1.386750 |
| C17 | C19 | 1.380169 |
| C18 | C20 | 1.396402 |
| C19 | H28 | 1.082137 |
| C19 | C20 | 1.381637 |
| C21 | H31 | 1.086063 |
| C21 | H30 | 1.088519 |
| C21 | H29 | 1.086413 |
| C22 | C24 | 1.517404 |
| C22 | H32 | 1.093725 |
| C22 | H33 | 1.093005 |
| C23 | H34 | 1.087596 |
| C25 | H36 | 1.092044 |
| C25 | H35 | 1.091029 |
| C25 | C26 | 1.506454 |
| C26 | H37 | 1.090569 |
| C26 | H39 | 1.090031 |
| C26 | H38 | 1.090255 |
Solvation input
| CPCM Dielectric | -0.03512733Eh |
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 | -2209.92849859 | Eh |
| Nuclear Repulsion | 2814.62210182 | Eh |
| Electronic Energy | -5024.55060042 | Eh |
| One Electron Energy | -8641.71013419 | Eh |
| Two Electron Energy | 3617.15953377 | Eh |
| Potential Energy | -4413.65449207 | Eh |
| Kinetic Energy | 2203.72599348 | Eh |
| Virial Ratio | 2.00281455 | |
| Dispersion correction | -0.020710631 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.19234 | 0.34229 | -2.85005 |
| y | 19.69206 | -17.91287 | 1.77918 |
| z | 0.11419 | 0.27981 | 0.39400 |
| μ [Debye] | 8.59845 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92849859 | Eh |
| Final Single Point Energy | -2209.94920922 | |
| CPCM Dielectric | -0.03512733 | Eh |
| Nuclear Repulsion | 2814.62210182 | Eh |
| Dispersion correction | -0.020710631 | Eh |
Report data
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