GENERAL INFO
| Title: | pyraflufen-ethyl_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362759 |
| 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 | 1.704986 |
| Cl2 | C20 | 1.722177 |
| F3 | C17 | 1.337786 |
| F4 | C23 | 1.344484 |
| F5 | C23 | 1.347249 |
| O6 | C18 | 1.346267 |
| O6 | C22 | 1.403863 |
| O7 | C15 | 1.348389 |
| O7 | C23 | 1.372662 |
| O8 | C25 | 1.440549 |
| O8 | C24 | 1.315198 |
| O9 | C24 | 1.204941 |
| N10 | N11 | 1.324248 |
| N10 | C21 | 1.445443 |
| N10 | C15 | 1.343757 |
| N11 | C12 | 1.323078 |
| C12 | C13 | 1.464144 |
| C12 | C14 | 1.406757 |
| C13 | C17 | 1.386065 |
| C13 | C16 | 1.395619 |
| C14 | C15 | 1.373151 |
| C16 | C18 | 1.386801 |
| C16 | H27 | 1.080743 |
| C17 | C19 | 1.380209 |
| C18 | C20 | 1.396273 |
| C19 | H28 | 1.082168 |
| C19 | C20 | 1.381416 |
| C21 | H31 | 1.087177 |
| C21 | H30 | 1.087421 |
| C21 | H29 | 1.089555 |
| C22 | H33 | 1.092552 |
| C22 | C24 | 1.515865 |
| C22 | H32 | 1.094414 |
| C23 | H34 | 1.087665 |
| C25 | C26 | 1.510978 |
| C25 | H36 | 1.090752 |
| C25 | H35 | 1.088501 |
| C26 | H37 | 1.090821 |
| C26 | H38 | 1.090591 |
| C26 | H39 | 1.090115 |
Solvation input
| CPCM Dielectric | -0.03244192Eh |
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 | -2209.92696701 | Eh |
| Nuclear Repulsion | 2815.03976336 | Eh |
| Electronic Energy | -5024.96673037 | Eh |
| One Electron Energy | -8642.12783317 | Eh |
| Two Electron Energy | 3617.16110280 | Eh |
| Potential Energy | -4413.64515799 | Eh |
| Kinetic Energy | 2203.71819098 | Eh |
| Virial Ratio | 2.00281741 | |
| Dispersion correction | -0.021221508 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.78305 | -7.53570 | -1.75264 |
| y | 12.29180 | -11.84859 | 0.44320 |
| z | -24.64898 | 23.26422 | -1.38477 |
| μ [Debye] | 5.78826 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92696701 | Eh |
| Final Single Point Energy | -2209.94818852 | |
| CPCM Dielectric | -0.03244192 | Eh |
| Nuclear Repulsion | 2815.03976336 | Eh |
| Dispersion correction | -0.021221508 | Eh |
Report data
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