GENERAL INFO
| Title: | pyraflufen-ethyl_CONF226_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362729 |
| 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 | 1.704116 |
| Cl2 | C20 | 1.722167 |
| F3 | C17 | 1.338019 |
| F4 | C23 | 1.333785 |
| F5 | C23 | 1.347621 |
| O6 | C22 | 1.404131 |
| O6 | C18 | 1.346495 |
| O7 | C15 | 1.345192 |
| O7 | C23 | 1.378920 |
| O8 | C25 | 1.440886 |
| O8 | C24 | 1.314886 |
| O9 | C24 | 1.204995 |
| N10 | C15 | 1.342604 |
| N10 | N11 | 1.324325 |
| N10 | C21 | 1.444834 |
| N11 | C12 | 1.323764 |
| C12 | C13 | 1.463164 |
| C12 | C14 | 1.404780 |
| C13 | C16 | 1.394917 |
| C13 | C17 | 1.383502 |
| C14 | C15 | 1.373939 |
| C16 | C18 | 1.386425 |
| C16 | H27 | 1.082010 |
| C17 | C19 | 1.380290 |
| C18 | C20 | 1.397094 |
| C19 | C20 | 1.381650 |
| C19 | H28 | 1.082211 |
| C21 | H31 | 1.086641 |
| C21 | H29 | 1.088494 |
| C21 | H30 | 1.085625 |
| C22 | C24 | 1.516562 |
| C22 | H33 | 1.092782 |
| C22 | H32 | 1.094203 |
| C23 | H34 | 1.091179 |
| C25 | H35 | 1.090889 |
| C25 | C26 | 1.509392 |
| C25 | H36 | 1.088668 |
| C26 | H37 | 1.090426 |
| C26 | H39 | 1.089466 |
| C26 | H38 | 1.090961 |
Solvation input
| CPCM Dielectric | -0.02960018Eh |
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 | -2209.92673367 | Eh |
| Nuclear Repulsion | 2756.70514655 | Eh |
| Electronic Energy | -4966.63188022 | Eh |
| One Electron Energy | -8524.92729123 | Eh |
| Two Electron Energy | 3558.29541101 | Eh |
| Potential Energy | -4413.66550458 | Eh |
| Kinetic Energy | 2203.73877090 | Eh |
| Virial Ratio | 2.00280794 | |
| Dispersion correction | -0.019784145 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.12177 | -18.57454 | -0.45277 |
| y | 29.99368 | -29.29991 | 0.69377 |
| z | -20.11447 | 19.65109 | -0.46338 |
| μ [Debye] | 2.41276 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92673367 | Eh |
| Final Single Point Energy | -2209.94651782 | |
| CPCM Dielectric | -0.02960018 | Eh |
| Nuclear Repulsion | 2756.70514655 | Eh |
| Dispersion correction | -0.019784145 | Eh |
Report data
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