GENERAL INFO
| Title: | pyraflufen-ethyl_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362769 |
| 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 | 1.704807 |
| Cl2 | C20 | 1.722063 |
| F3 | C17 | 1.337517 |
| F4 | C23 | 1.344896 |
| F5 | C23 | 1.348230 |
| O6 | C22 | 1.403911 |
| O6 | C18 | 1.346812 |
| O7 | C23 | 1.371426 |
| O7 | C15 | 1.348599 |
| O8 | C24 | 1.319061 |
| O8 | C25 | 1.440550 |
| O9 | C24 | 1.202762 |
| N10 | C15 | 1.344038 |
| N10 | N11 | 1.324855 |
| N10 | C21 | 1.445473 |
| N11 | C12 | 1.322672 |
| C12 | C14 | 1.405467 |
| C12 | C13 | 1.462945 |
| C13 | C17 | 1.384614 |
| C13 | C16 | 1.394202 |
| C14 | C15 | 1.372518 |
| C16 | C18 | 1.386314 |
| C16 | H27 | 1.080446 |
| C17 | C19 | 1.380447 |
| C18 | C20 | 1.396386 |
| C19 | H28 | 1.082213 |
| C19 | C20 | 1.382091 |
| C21 | H30 | 1.086235 |
| C21 | H29 | 1.086161 |
| C21 | H31 | 1.088679 |
| C22 | H32 | 1.092499 |
| C22 | H33 | 1.094378 |
| C22 | C24 | 1.517843 |
| C23 | H34 | 1.087607 |
| C25 | H35 | 1.088595 |
| C25 | H36 | 1.090830 |
| C25 | C26 | 1.511227 |
| C26 | H38 | 1.090553 |
| C26 | H39 | 1.089787 |
| C26 | H37 | 1.090788 |
Solvation input
| CPCM Dielectric | -0.03395513Eh |
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 | -2209.92735472 | Eh |
| Nuclear Repulsion | 2842.21080252 | Eh |
| Electronic Energy | -5052.13815724 | Eh |
| One Electron Energy | -8696.64076032 | Eh |
| Two Electron Energy | 3644.50260308 | Eh |
| Potential Energy | -4413.65600886 | Eh |
| Kinetic Energy | 2203.72865414 | Eh |
| Virial Ratio | 2.00281282 | |
| Dispersion correction | -0.021631273 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.89242 | 3.98781 | -2.90461 |
| y | 16.59304 | -14.97035 | 1.62269 |
| z | 10.97382 | -11.83276 | -0.85894 |
| μ [Debye] | 8.73421 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92735472 | Eh |
| Final Single Point Energy | -2209.94898599 | |
| CPCM Dielectric | -0.03395513 | Eh |
| Nuclear Repulsion | 2842.21080252 | Eh |
| Dispersion correction | -0.021631273 | Eh |
Report data
This HTML file
