GENERAL INFO
| Title: | pyraflufen-ethyl_CONF344_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362695 |
| 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 | 1.703843 |
| Cl2 | C20 | 1.721882 |
| F3 | C17 | 1.337934 |
| F4 | C23 | 1.344710 |
| F5 | C23 | 1.347075 |
| O6 | C18 | 1.341678 |
| O6 | C22 | 1.403682 |
| O7 | C15 | 1.348681 |
| O7 | C23 | 1.372487 |
| O8 | C24 | 1.319449 |
| O8 | C25 | 1.439673 |
| O9 | C24 | 1.201800 |
| N10 | N11 | 1.324464 |
| N10 | C21 | 1.445316 |
| N10 | C15 | 1.344135 |
| N11 | C12 | 1.322838 |
| C12 | C14 | 1.405799 |
| C12 | C13 | 1.463598 |
| C13 | C16 | 1.395602 |
| C13 | C17 | 1.385342 |
| C14 | C15 | 1.373391 |
| C16 | C18 | 1.387141 |
| C16 | H27 | 1.080984 |
| C17 | C19 | 1.380634 |
| C18 | C20 | 1.397251 |
| C19 | C20 | 1.380609 |
| C19 | H28 | 1.082162 |
| C21 | H31 | 1.086722 |
| C21 | H29 | 1.086373 |
| C21 | H30 | 1.088834 |
| C22 | H33 | 1.097157 |
| C22 | H32 | 1.096315 |
| C22 | C24 | 1.509289 |
| C23 | H34 | 1.087870 |
| C25 | H36 | 1.090782 |
| C25 | H35 | 1.088732 |
| C25 | C26 | 1.510016 |
| C26 | H37 | 1.089774 |
| C26 | H39 | 1.090364 |
| C26 | H38 | 1.090726 |
Solvation input
| CPCM Dielectric | -0.03686045Eh |
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 | -2209.92746038 | Eh |
| Nuclear Repulsion | 2690.51633702 | Eh |
| Electronic Energy | -4900.44379740 | Eh |
| One Electron Energy | -8393.26591607 | Eh |
| Two Electron Energy | 3492.82211866 | Eh |
| Potential Energy | -4413.65996921 | Eh |
| Kinetic Energy | 2203.73250882 | Eh |
| Virial Ratio | 2.00281112 | |
| Dispersion correction | -0.018445874 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.21566 | -18.12307 | -2.90741 |
| y | 21.73429 | -20.19286 | 1.54143 |
| z | -16.39609 | 14.75322 | -1.64287 |
| μ [Debye] | 9.34886 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92746038 | Eh |
| Final Single Point Energy | -2209.94590626 | |
| CPCM Dielectric | -0.03686045 | Eh |
| Nuclear Repulsion | 2690.51633702 | Eh |
| Dispersion correction | -0.018445874 | Eh |
Report data
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