GENERAL INFO
| Title: | pyraflufen-ethyl_CONF290_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362717 |
| 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 | 1.703800 |
| Cl2 | C20 | 1.722322 |
| F3 | C17 | 1.338639 |
| F4 | C23 | 1.334741 |
| F5 | C23 | 1.348495 |
| O6 | C18 | 1.346921 |
| O6 | C22 | 1.402576 |
| O7 | C23 | 1.378456 |
| O7 | C15 | 1.345667 |
| O8 | C24 | 1.318853 |
| O8 | C25 | 1.440577 |
| O9 | C24 | 1.202643 |
| N10 | N11 | 1.324787 |
| N10 | C15 | 1.342074 |
| N10 | C21 | 1.446291 |
| N11 | C12 | 1.323947 |
| C12 | C13 | 1.463757 |
| C12 | C14 | 1.404958 |
| C13 | C17 | 1.383668 |
| C13 | C16 | 1.395382 |
| C14 | C15 | 1.374341 |
| C16 | C18 | 1.386406 |
| C16 | H27 | 1.081770 |
| C17 | C19 | 1.380176 |
| C18 | C20 | 1.397378 |
| C19 | C20 | 1.381459 |
| C19 | H28 | 1.082054 |
| C21 | H29 | 1.088744 |
| C21 | H30 | 1.085407 |
| C21 | H31 | 1.086629 |
| C22 | H32 | 1.092774 |
| C22 | H33 | 1.094103 |
| C22 | C24 | 1.517092 |
| C23 | H34 | 1.091906 |
| C25 | H36 | 1.088687 |
| C25 | C26 | 1.509386 |
| C25 | H35 | 1.090999 |
| C26 | H38 | 1.090255 |
| C26 | H37 | 1.089620 |
| C26 | H39 | 1.090827 |
Solvation input
| CPCM Dielectric | -0.03267313Eh |
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 | -2209.92784045 | Eh |
| Nuclear Repulsion | 2730.81681002 | Eh |
| Electronic Energy | -4940.74465047 | Eh |
| One Electron Energy | -8473.49312427 | Eh |
| Two Electron Energy | 3532.74847379 | Eh |
| Potential Energy | -4413.64541992 | Eh |
| Kinetic Energy | 2203.71757947 | Eh |
| Virial Ratio | 2.00281808 | |
| Dispersion correction | -0.019268748 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.12677 | -18.03120 | -0.90443 |
| y | 40.69108 | -38.81874 | 1.87234 |
| z | -11.50737 | 9.95283 | -1.55454 |
| μ [Debye] | 6.59901 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92784045 | Eh |
| Final Single Point Energy | -2209.9471092 | |
| CPCM Dielectric | -0.03267313 | Eh |
| Nuclear Repulsion | 2730.81681002 | Eh |
| Dispersion correction | -0.019268748 | Eh |
Report data
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