GENERAL INFO
| Title: | pyraflufen-ethyl_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362688 |
| 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 | 1.702011 |
| Cl2 | C20 | 1.721513 |
| F3 | C17 | 1.337980 |
| F4 | C23 | 1.343683 |
| F5 | C23 | 1.349160 |
| O6 | C18 | 1.347150 |
| O6 | C22 | 1.404731 |
| O7 | C23 | 1.370916 |
| O7 | C15 | 1.349121 |
| O8 | C25 | 1.440365 |
| O8 | C24 | 1.316260 |
| O9 | C24 | 1.204395 |
| N10 | N11 | 1.324304 |
| N10 | C21 | 1.445207 |
| N10 | C15 | 1.344155 |
| N11 | C12 | 1.323713 |
| C12 | C13 | 1.464059 |
| C12 | C14 | 1.404448 |
| C13 | C17 | 1.383831 |
| C13 | C16 | 1.395591 |
| C14 | C15 | 1.373842 |
| C16 | C18 | 1.386699 |
| C16 | H27 | 1.082217 |
| C17 | C19 | 1.380280 |
| C18 | C20 | 1.397060 |
| C19 | H28 | 1.082097 |
| C19 | C20 | 1.381305 |
| C21 | H29 | 1.088251 |
| C21 | H30 | 1.086101 |
| C21 | H31 | 1.086047 |
| C22 | H32 | 1.092789 |
| C22 | C24 | 1.517427 |
| C22 | H33 | 1.093693 |
| C23 | H34 | 1.087616 |
| C25 | H35 | 1.089657 |
| C25 | H36 | 1.088452 |
| C25 | C26 | 1.510551 |
| C26 | H37 | 1.090614 |
| C26 | H39 | 1.089385 |
| C26 | H38 | 1.089472 |
Solvation input
| CPCM Dielectric | -0.03073484Eh |
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 | -2209.92686772 | Eh |
| Nuclear Repulsion | 2816.62318147 | Eh |
| Electronic Energy | -5026.55004919 | Eh |
| One Electron Energy | -8645.59014866 | Eh |
| Two Electron Energy | 3619.04009947 | Eh |
| Potential Energy | -4413.66443511 | Eh |
| Kinetic Energy | 2203.73756739 | Eh |
| Virial Ratio | 2.00280855 | |
| Dispersion correction | -0.021711115 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.45573 | -11.00754 | -1.55181 |
| y | 26.13738 | -25.39643 | 0.74095 |
| z | 20.07249 | -18.95291 | 1.11958 |
| μ [Debye] | 5.21570 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92686772 | Eh |
| Final Single Point Energy | -2209.94857884 | |
| CPCM Dielectric | -0.03073484 | Eh |
| Nuclear Repulsion | 2816.62318147 | Eh |
| Dispersion correction | -0.021711115 | Eh |
Report data
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