GENERAL INFO
| Title: | pyraflufen-ethyl_CONF297_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362715 |
| 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 | 1.703439 |
| Cl2 | C20 | 1.722501 |
| F3 | C17 | 1.338847 |
| F4 | C23 | 1.342532 |
| F5 | C23 | 1.341677 |
| O6 | C18 | 1.346426 |
| O6 | C22 | 1.402464 |
| O7 | C15 | 1.342005 |
| O7 | C23 | 1.376172 |
| O8 | C24 | 1.318791 |
| O8 | C25 | 1.440881 |
| O9 | C24 | 1.202599 |
| N10 | C21 | 1.445528 |
| N10 | N11 | 1.326964 |
| N10 | C15 | 1.340393 |
| N11 | C12 | 1.322709 |
| C12 | C14 | 1.404775 |
| C12 | C13 | 1.463233 |
| C13 | C16 | 1.394465 |
| C13 | C17 | 1.383428 |
| C14 | C15 | 1.373860 |
| C16 | C18 | 1.386867 |
| C16 | H27 | 1.081680 |
| C17 | C19 | 1.379963 |
| C18 | C20 | 1.397521 |
| C19 | C20 | 1.381669 |
| C19 | H28 | 1.082075 |
| C21 | H29 | 1.085428 |
| C21 | H30 | 1.088166 |
| C21 | H31 | 1.088563 |
| C22 | C24 | 1.516700 |
| C22 | H33 | 1.094280 |
| C22 | H32 | 1.092959 |
| C23 | H34 | 1.091778 |
| C25 | C26 | 1.509503 |
| C25 | H36 | 1.088701 |
| C25 | H35 | 1.090829 |
| C26 | H37 | 1.089701 |
| C26 | H39 | 1.090772 |
| C26 | H38 | 1.090307 |
Solvation input
| CPCM Dielectric | -0.03508979Eh |
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 | -2209.92813075 | Eh |
| Nuclear Repulsion | 2725.52501678 | Eh |
| Electronic Energy | -4935.45314753 | Eh |
| One Electron Energy | -8462.89175426 | Eh |
| Two Electron Energy | 3527.43860672 | Eh |
| Potential Energy | -4413.65824798 | Eh |
| Kinetic Energy | 2203.73011723 | Eh |
| Virial Ratio | 2.00281251 | |
| Dispersion correction | -0.019052959 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.84810 | -18.73925 | -0.89115 |
| y | 43.31485 | -40.99939 | 2.31546 |
| z | -7.90881 | 6.80628 | -1.10254 |
| μ [Debye] | 6.90093 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92813075 | Eh |
| Final Single Point Energy | -2209.94718371 | |
| CPCM Dielectric | -0.03508979 | Eh |
| Nuclear Repulsion | 2725.52501678 | Eh |
| Dispersion correction | -0.019052959 | Eh |
Report data
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