GENERAL INFO
| Title: | pyraflufen-ethyl_CONF31_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362706 |
| 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 | 1.703916 |
| Cl2 | C20 | 1.722408 |
| F3 | C17 | 1.337828 |
| F4 | C23 | 1.344688 |
| F5 | C23 | 1.348138 |
| O6 | C18 | 1.346650 |
| O6 | C22 | 1.403232 |
| O7 | C23 | 1.371001 |
| O7 | C15 | 1.348469 |
| O8 | C24 | 1.317666 |
| O8 | C25 | 1.440954 |
| O9 | C24 | 1.202593 |
| N10 | N11 | 1.325345 |
| N10 | C21 | 1.445307 |
| N10 | C15 | 1.344653 |
| N11 | C12 | 1.321951 |
| C12 | C14 | 1.404626 |
| C12 | C13 | 1.463639 |
| C13 | C17 | 1.384246 |
| C13 | C16 | 1.394493 |
| C14 | C15 | 1.372919 |
| C16 | H27 | 1.081492 |
| C16 | C18 | 1.387346 |
| C17 | C19 | 1.380265 |
| C18 | C20 | 1.396864 |
| C19 | C20 | 1.381748 |
| C19 | H28 | 1.082158 |
| C21 | H30 | 1.086210 |
| C21 | H29 | 1.088576 |
| C21 | H31 | 1.086286 |
| C22 | C24 | 1.517455 |
| C22 | H33 | 1.092936 |
| C22 | H32 | 1.094134 |
| C23 | H34 | 1.087505 |
| C25 | H36 | 1.091863 |
| C25 | H35 | 1.090511 |
| C25 | C26 | 1.506684 |
| C26 | H37 | 1.090498 |
| C26 | H38 | 1.090294 |
| C26 | H39 | 1.089980 |
Solvation input
| CPCM Dielectric | -0.03515837Eh |
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 | -2209.92845114 | Eh |
| Nuclear Repulsion | 2819.26897652 | Eh |
| Electronic Energy | -5029.19742766 | Eh |
| One Electron Energy | -8650.97050934 | Eh |
| Two Electron Energy | 3621.77308167 | Eh |
| Potential Energy | -4413.65070048 | Eh |
| Kinetic Energy | 2203.72224934 | Eh |
| Virial Ratio | 2.00281624 | |
| Dispersion correction | -0.020864443 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.68732 | 1.78452 | -2.90280 |
| y | 19.52517 | -17.86215 | 1.66302 |
| z | 3.50652 | -2.87088 | 0.63564 |
| μ [Debye] | 8.65552 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92845114 | Eh |
| Final Single Point Energy | -2209.94931558 | |
| CPCM Dielectric | -0.03515837 | Eh |
| Nuclear Repulsion | 2819.26897652 | Eh |
| Dispersion correction | -0.020864443 | Eh |
Report data
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