GENERAL INFO
| Title: | pyraflufen-ethyl_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362659 |
| 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 | 1.704776 |
| Cl2 | C20 | 1.722252 |
| F3 | C17 | 1.337467 |
| F4 | C23 | 1.345054 |
| F5 | C23 | 1.348124 |
| O6 | C18 | 1.346721 |
| O6 | C22 | 1.403776 |
| O7 | C23 | 1.371454 |
| O7 | C15 | 1.348452 |
| O8 | C24 | 1.318895 |
| O8 | C25 | 1.440641 |
| O9 | C24 | 1.202830 |
| N10 | C15 | 1.343851 |
| N10 | N11 | 1.324851 |
| N10 | C21 | 1.445432 |
| N11 | C12 | 1.322768 |
| C12 | C14 | 1.405539 |
| C12 | C13 | 1.463130 |
| C13 | C16 | 1.394404 |
| C13 | C17 | 1.384710 |
| C14 | C15 | 1.372629 |
| C16 | H27 | 1.080491 |
| C16 | C18 | 1.386519 |
| C17 | C19 | 1.380368 |
| C18 | C20 | 1.396363 |
| C19 | C20 | 1.382001 |
| C19 | H28 | 1.082174 |
| C21 | H31 | 1.086074 |
| C21 | H30 | 1.086167 |
| C21 | H29 | 1.088506 |
| C22 | C24 | 1.517656 |
| C22 | H32 | 1.092612 |
| C22 | H33 | 1.094479 |
| C23 | H34 | 1.087621 |
| C25 | H36 | 1.090824 |
| C25 | H35 | 1.088613 |
| C25 | C26 | 1.511183 |
| C26 | H39 | 1.090548 |
| C26 | H37 | 1.089753 |
| C26 | H38 | 1.090780 |
Solvation input
| CPCM Dielectric | -0.03399434Eh |
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 | -2209.92744051 | Eh |
| Nuclear Repulsion | 2839.85730623 | Eh |
| Electronic Energy | -5049.78474674 | Eh |
| One Electron Energy | -8691.93604464 | Eh |
| Two Electron Energy | 3642.15129790 | Eh |
| Potential Energy | -4413.65469829 | Eh |
| Kinetic Energy | 2203.72725779 | Eh |
| Virial Ratio | 2.00281350 | |
| Dispersion correction | -0.021553096 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.80216 | 3.90032 | -2.90184 |
| y | 16.81339 | -15.20484 | 1.60855 |
| z | 10.57434 | -11.47025 | -0.89591 |
| μ [Debye] | 8.73535 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92744051 | Eh |
| Final Single Point Energy | -2209.9489936 | |
| CPCM Dielectric | -0.03399434 | Eh |
| Nuclear Repulsion | 2839.85730623 | Eh |
| Dispersion correction | -0.021553096 | Eh |
Report data
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