GENERAL INFO
| Title: | pyraflufen-ethyl_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362667 |
| 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 | 1.704976 |
| Cl2 | C20 | 1.722276 |
| F3 | C17 | 1.338008 |
| F4 | C23 | 1.343520 |
| F5 | C23 | 1.347357 |
| O6 | C22 | 1.404177 |
| O6 | C18 | 1.345896 |
| O7 | C23 | 1.372578 |
| O7 | C15 | 1.348566 |
| O8 | C24 | 1.314837 |
| O8 | C25 | 1.441439 |
| O9 | C24 | 1.205142 |
| N10 | N11 | 1.324233 |
| N10 | C15 | 1.344331 |
| N10 | C21 | 1.445091 |
| N11 | C12 | 1.322536 |
| C12 | C14 | 1.405460 |
| C12 | C13 | 1.463359 |
| C13 | C16 | 1.395118 |
| C13 | C17 | 1.385415 |
| C14 | C15 | 1.373025 |
| C16 | C18 | 1.386973 |
| C16 | H27 | 1.081040 |
| C17 | C19 | 1.379853 |
| C18 | C20 | 1.396625 |
| C19 | C20 | 1.381651 |
| C19 | H28 | 1.082102 |
| C21 | H29 | 1.086546 |
| C21 | H31 | 1.088562 |
| C21 | H30 | 1.085875 |
| C22 | C24 | 1.515327 |
| C22 | H32 | 1.092305 |
| C22 | H33 | 1.094999 |
| C23 | H34 | 1.087697 |
| C25 | H36 | 1.088483 |
| C25 | H35 | 1.090641 |
| C25 | C26 | 1.510939 |
| C26 | H39 | 1.090449 |
| C26 | H38 | 1.089945 |
| C26 | H37 | 1.090753 |
Solvation input
| CPCM Dielectric | -0.03236294Eh |
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 | -2209.92744495 | Eh |
| Nuclear Repulsion | 2827.56374971 | Eh |
| Electronic Energy | -5037.49119466 | Eh |
| One Electron Energy | -8667.16049663 | Eh |
| Two Electron Energy | 3629.66930197 | Eh |
| Potential Energy | -4413.65478021 | Eh |
| Kinetic Energy | 2203.72733527 | Eh |
| Virial Ratio | 2.00281346 | |
| Dispersion correction | -0.021147749 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.60560 | -0.51876 | -2.12436 |
| y | 9.99282 | -9.98055 | 0.01227 |
| z | 18.27628 | -17.61602 | 0.66026 |
| μ [Debye] | 5.65458 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92744495 | Eh |
| Final Single Point Energy | -2209.9485927 | |
| CPCM Dielectric | -0.03236294 | Eh |
| Nuclear Repulsion | 2827.56374971 | Eh |
| Dispersion correction | -0.021147749 | Eh |
Report data
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