GENERAL INFO
| Title: | pyraflufen-ethyl_CONF71_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362666 |
| 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 | 1.703769 |
| Cl2 | C20 | 1.722383 |
| F3 | C17 | 1.338374 |
| F4 | C23 | 1.348022 |
| F5 | C23 | 1.334157 |
| O6 | C22 | 1.404712 |
| O6 | C18 | 1.346140 |
| O7 | C15 | 1.345466 |
| O7 | C23 | 1.378721 |
| O8 | C24 | 1.315668 |
| O8 | C25 | 1.440065 |
| O9 | C24 | 1.204777 |
| N10 | N11 | 1.325315 |
| N10 | C15 | 1.341895 |
| N10 | C21 | 1.445571 |
| N11 | C12 | 1.323379 |
| C12 | C14 | 1.403991 |
| C12 | C13 | 1.463196 |
| C13 | C17 | 1.383105 |
| C13 | C16 | 1.394881 |
| C14 | C15 | 1.373775 |
| C16 | H27 | 1.082010 |
| C16 | C18 | 1.386772 |
| C17 | C19 | 1.380062 |
| C18 | C20 | 1.397390 |
| C19 | C20 | 1.381558 |
| C19 | H28 | 1.082000 |
| C21 | H31 | 1.085341 |
| C21 | H30 | 1.087895 |
| C21 | H29 | 1.087336 |
| C22 | C24 | 1.517504 |
| C22 | H33 | 1.092618 |
| C22 | H32 | 1.093798 |
| C23 | H34 | 1.091746 |
| C25 | H36 | 1.089515 |
| C25 | H35 | 1.088101 |
| C25 | C26 | 1.509887 |
| C26 | H38 | 1.089376 |
| C26 | H37 | 1.090644 |
| C26 | H39 | 1.089495 |
Solvation input
| CPCM Dielectric | -0.02890113Eh |
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 | -2209.92713433 | Eh |
| Nuclear Repulsion | 2787.14852892 | Eh |
| Electronic Energy | -4997.07566325 | Eh |
| One Electron Energy | -8585.70362737 | Eh |
| Two Electron Energy | 3588.62796412 | Eh |
| Potential Energy | -4413.66334812 | Eh |
| Kinetic Energy | 2203.73621379 | Eh |
| Virial Ratio | 2.00280928 | |
| Dispersion correction | -0.021310471 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.09356 | -13.59084 | -0.49728 |
| y | 28.88381 | -28.37029 | 0.51352 |
| z | -15.02119 | 14.30041 | -0.72078 |
| μ [Debye] | 2.58029 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92713433 | Eh |
| Final Single Point Energy | -2209.9484448 | |
| CPCM Dielectric | -0.02890113 | Eh |
| Nuclear Repulsion | 2787.14852892 | Eh |
| Dispersion correction | -0.021310471 | Eh |
Report data
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