GENERAL INFO
| Title: | pyraflufen-ethyl_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362753 |
| 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 | 1.701801 |
| Cl2 | C20 | 1.722458 |
| F3 | C17 | 1.338169 |
| F4 | C23 | 1.348246 |
| F5 | C23 | 1.343495 |
| O6 | C18 | 1.345978 |
| O6 | C22 | 1.403495 |
| O7 | C23 | 1.371372 |
| O7 | C15 | 1.348920 |
| O8 | C25 | 1.440500 |
| O8 | C24 | 1.314887 |
| O9 | C24 | 1.205138 |
| N10 | N11 | 1.324415 |
| N10 | C21 | 1.445552 |
| N10 | C15 | 1.344071 |
| N11 | C12 | 1.323744 |
| C12 | C13 | 1.463696 |
| C12 | C14 | 1.404212 |
| C13 | C17 | 1.383997 |
| C13 | C16 | 1.395060 |
| C14 | C15 | 1.374081 |
| C16 | C18 | 1.386724 |
| C16 | H27 | 1.082116 |
| C17 | C19 | 1.379937 |
| C18 | C20 | 1.397184 |
| C19 | H28 | 1.082130 |
| C19 | C20 | 1.381311 |
| C21 | H31 | 1.088193 |
| C21 | H30 | 1.085886 |
| C21 | H29 | 1.086256 |
| C22 | H33 | 1.092406 |
| C22 | C24 | 1.516216 |
| C22 | H32 | 1.094465 |
| C23 | H34 | 1.087532 |
| C25 | H36 | 1.090566 |
| C25 | C26 | 1.510660 |
| C25 | H35 | 1.088587 |
| C26 | H37 | 1.090848 |
| C26 | H38 | 1.089857 |
| C26 | H39 | 1.089692 |
Solvation input
| CPCM Dielectric | -0.03113992Eh |
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 | -2209.92715707 | Eh |
| Nuclear Repulsion | 2809.08851580 | Eh |
| Electronic Energy | -5019.01567287 | Eh |
| One Electron Energy | -8630.44786385 | Eh |
| Two Electron Energy | 3611.43219098 | Eh |
| Potential Energy | -4413.66631568 | Eh |
| Kinetic Energy | 2203.73915861 | Eh |
| Virial Ratio | 2.00280795 | |
| Dispersion correction | -0.021408367 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.05181 | -10.72746 | -1.67565 |
| y | 27.53631 | -26.78572 | 0.75059 |
| z | -20.01248 | 18.83094 | -1.18154 |
| μ [Debye] | 5.54975 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92715707 | Eh |
| Final Single Point Energy | -2209.94856544 | |
| CPCM Dielectric | -0.03113992 | Eh |
| Nuclear Repulsion | 2809.0885158 | Eh |
| Dispersion correction | -0.021408367 | Eh |
Report data
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