GENERAL INFO
| Title: | pyraflufen-ethyl_CONF86_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362655 |
| 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 | 1.702317 |
| Cl2 | C20 | 1.722529 |
| F3 | C17 | 1.338368 |
| F4 | C23 | 1.347933 |
| F5 | C23 | 1.343551 |
| O6 | C22 | 1.404121 |
| O6 | C18 | 1.346281 |
| O7 | C15 | 1.348613 |
| O7 | C23 | 1.372592 |
| O8 | C25 | 1.440801 |
| O8 | C24 | 1.314220 |
| O9 | C24 | 1.205221 |
| N10 | N11 | 1.324464 |
| N10 | C15 | 1.343673 |
| N10 | C21 | 1.445442 |
| N11 | C12 | 1.323645 |
| C12 | C13 | 1.463573 |
| C12 | C14 | 1.404351 |
| C13 | C16 | 1.395918 |
| C13 | C17 | 1.383737 |
| C14 | C15 | 1.373756 |
| C16 | C18 | 1.386310 |
| C16 | H27 | 1.081852 |
| C17 | C19 | 1.380572 |
| C18 | C20 | 1.397482 |
| C19 | C20 | 1.381039 |
| C19 | H28 | 1.082051 |
| C21 | H30 | 1.086498 |
| C21 | H29 | 1.086107 |
| C21 | H31 | 1.088585 |
| C22 | H33 | 1.092632 |
| C22 | H32 | 1.093959 |
| C22 | C24 | 1.516368 |
| C23 | H34 | 1.087556 |
| C25 | H35 | 1.091714 |
| C25 | C26 | 1.506031 |
| C25 | H36 | 1.091937 |
| C26 | H38 | 1.090512 |
| C26 | H37 | 1.090206 |
| C26 | H39 | 1.090451 |
Solvation input
| CPCM Dielectric | -0.03182838Eh |
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 | -2209.92877673 | Eh |
| Nuclear Repulsion | 2783.07258633 | Eh |
| Electronic Energy | -4993.00136306 | Eh |
| One Electron Energy | -8578.43488219 | Eh |
| Two Electron Energy | 3585.43351913 | Eh |
| Potential Energy | -4413.66252432 | Eh |
| Kinetic Energy | 2203.73374759 | Eh |
| Virial Ratio | 2.00281115 | |
| Dispersion correction | -0.019685662 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.23366 | -15.64309 | -1.40944 |
| y | 28.52518 | -27.24419 | 1.28099 |
| z | 1.77700 | -1.83020 | -0.05320 |
| μ [Debye] | 4.84296 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92877673 | Eh |
| Final Single Point Energy | -2209.94846239 | |
| CPCM Dielectric | -0.03182838 | Eh |
| Nuclear Repulsion | 2783.07258633 | Eh |
| Dispersion correction | -0.019685662 | Eh |
Report data
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