GENERAL INFO
| Title: | pyraflufen-ethyl_CONF43_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362682 |
| 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 | 1.706820 |
| Cl2 | C20 | 1.721280 |
| F3 | C17 | 1.336897 |
| F4 | C23 | 1.348384 |
| F5 | C23 | 1.344462 |
| O6 | C22 | 1.404527 |
| O6 | C18 | 1.347336 |
| O7 | C15 | 1.348427 |
| O7 | C23 | 1.372177 |
| O8 | C25 | 1.440045 |
| O8 | C24 | 1.319635 |
| O9 | C24 | 1.202610 |
| N10 | C15 | 1.343323 |
| N10 | N11 | 1.322972 |
| N10 | C21 | 1.445616 |
| N11 | C12 | 1.323773 |
| C12 | C13 | 1.463152 |
| C12 | C14 | 1.409115 |
| C13 | C16 | 1.395483 |
| C13 | C17 | 1.387542 |
| C14 | C15 | 1.372015 |
| C16 | C18 | 1.385919 |
| C16 | H27 | 1.079028 |
| C17 | C19 | 1.380246 |
| C18 | C20 | 1.395829 |
| C19 | C20 | 1.381810 |
| C19 | H28 | 1.082320 |
| C21 | H29 | 1.086708 |
| C21 | H30 | 1.089265 |
| C21 | H31 | 1.087333 |
| C22 | H32 | 1.093778 |
| C22 | H33 | 1.092216 |
| C22 | C24 | 1.517817 |
| C23 | H34 | 1.087126 |
| C25 | C26 | 1.509897 |
| C25 | H35 | 1.088829 |
| C25 | H36 | 1.090831 |
| C26 | H37 | 1.090472 |
| C26 | H38 | 1.089693 |
| C26 | H39 | 1.090806 |
Solvation input
| CPCM Dielectric | -0.03388863Eh |
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 | -2209.92656746 | Eh |
| Nuclear Repulsion | 2804.84806295 | Eh |
| Electronic Energy | -5014.77463041 | Eh |
| One Electron Energy | -8621.98135616 | Eh |
| Two Electron Energy | 3607.20672575 | Eh |
| Potential Energy | -4413.65051400 | Eh |
| Kinetic Energy | 2203.72394654 | Eh |
| Virial Ratio | 2.00281461 | |
| Dispersion correction | -0.020167932 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.61948 | -2.23921 | -2.85870 |
| y | 19.58728 | -17.87118 | 1.71610 |
| z | -11.03627 | 11.60771 | 0.57144 |
| μ [Debye] | 8.59853 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92656746 | Eh |
| Final Single Point Energy | -2209.94673539 | |
| CPCM Dielectric | -0.03388863 | Eh |
| Nuclear Repulsion | 2804.84806295 | Eh |
| Dispersion correction | -0.020167932 | Eh |
Report data
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