GENERAL INFO
| Title: | pyraflufen-ethyl_CONF46_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362679 |
| 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 | 1.705857 |
| Cl2 | C20 | 1.722004 |
| F3 | C17 | 1.337056 |
| F4 | C23 | 1.348289 |
| F5 | C23 | 1.344224 |
| O6 | C22 | 1.403155 |
| O6 | C18 | 1.346780 |
| O7 | C15 | 1.348524 |
| O7 | C23 | 1.372771 |
| O8 | C25 | 1.440652 |
| O8 | C24 | 1.318941 |
| O9 | C24 | 1.202820 |
| N10 | C15 | 1.343303 |
| N10 | N11 | 1.323148 |
| N10 | C21 | 1.445538 |
| N11 | C12 | 1.323759 |
| C12 | C13 | 1.463401 |
| C12 | C14 | 1.408232 |
| C13 | C16 | 1.395940 |
| C13 | C17 | 1.387531 |
| C14 | C15 | 1.372574 |
| C16 | H27 | 1.079591 |
| C16 | C18 | 1.386561 |
| C17 | C19 | 1.379882 |
| C18 | C20 | 1.395778 |
| C19 | C20 | 1.381398 |
| C19 | H28 | 1.082031 |
| C21 | H29 | 1.085861 |
| C21 | H30 | 1.085916 |
| C21 | H31 | 1.087982 |
| C22 | C24 | 1.516146 |
| C22 | H33 | 1.092967 |
| C22 | H32 | 1.095002 |
| C23 | H34 | 1.087489 |
| C25 | C26 | 1.509493 |
| C25 | H35 | 1.088874 |
| C25 | H36 | 1.090849 |
| C26 | H38 | 1.090370 |
| C26 | H37 | 1.090822 |
| C26 | H39 | 1.089727 |
Solvation input
| CPCM Dielectric | -0.03420308Eh |
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 | -2209.92740332 | Eh |
| Nuclear Repulsion | 2788.87717415 | Eh |
| Electronic Energy | -4998.80457747 | Eh |
| One Electron Energy | -8590.18235054 | Eh |
| Two Electron Energy | 3591.37777307 | Eh |
| Potential Energy | -4413.65385466 | Eh |
| Kinetic Energy | 2203.72645133 | Eh |
| Virial Ratio | 2.00281385 | |
| Dispersion correction | -0.019782729 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.35304 | -4.06878 | -2.71574 |
| y | 20.12086 | -18.29974 | 1.82112 |
| z | -11.95218 | 12.49307 | 0.54089 |
| μ [Debye] | 8.42417 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92740332 | Eh |
| Final Single Point Energy | -2209.94718605 | |
| CPCM Dielectric | -0.03420308 | Eh |
| Nuclear Repulsion | 2788.87717415 | Eh |
| Dispersion correction | -0.019782729 | Eh |
Report data
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