GENERAL INFO
| Title: | pyraflufen-ethyl_CONF53_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362675 |
| 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 | 1.701871 |
| Cl2 | C20 | 1.722061 |
| F3 | C17 | 1.338665 |
| F4 | C23 | 1.348630 |
| F5 | C23 | 1.343645 |
| O6 | C18 | 1.347290 |
| O6 | C22 | 1.404572 |
| O7 | C15 | 1.348781 |
| O7 | C23 | 1.371528 |
| O8 | C25 | 1.440953 |
| O8 | C24 | 1.318856 |
| O9 | C24 | 1.202709 |
| N10 | C21 | 1.445127 |
| N10 | C15 | 1.343975 |
| N10 | N11 | 1.324825 |
| N11 | C12 | 1.323130 |
| C12 | C14 | 1.404317 |
| C12 | C13 | 1.463551 |
| C13 | C16 | 1.394260 |
| C13 | C17 | 1.383186 |
| C14 | C15 | 1.374105 |
| C16 | H27 | 1.081245 |
| C16 | C18 | 1.386131 |
| C17 | C19 | 1.380967 |
| C18 | C20 | 1.396832 |
| C19 | C20 | 1.382182 |
| C19 | H28 | 1.082051 |
| C21 | H29 | 1.088325 |
| C21 | H30 | 1.085668 |
| C21 | H31 | 1.085778 |
| C22 | C24 | 1.518782 |
| C22 | H33 | 1.093971 |
| C22 | H32 | 1.092629 |
| C23 | H34 | 1.087421 |
| C25 | H36 | 1.090607 |
| C25 | H35 | 1.088508 |
| C25 | C26 | 1.512006 |
| C26 | H38 | 1.090720 |
| C26 | H39 | 1.090923 |
| C26 | H37 | 1.089805 |
Solvation input
| CPCM Dielectric | -0.03375980Eh |
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 | -2209.92689530 | Eh |
| Nuclear Repulsion | 2841.20959721 | Eh |
| Electronic Energy | -5051.13649252 | Eh |
| One Electron Energy | -8694.89220015 | Eh |
| Two Electron Energy | 3643.75570763 | Eh |
| Potential Energy | -4413.66115753 | Eh |
| Kinetic Energy | 2203.73426223 | Eh |
| Virial Ratio | 2.00281006 | |
| Dispersion correction | -0.021675887 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.03072 | -2.46390 | -2.43318 |
| y | 21.91982 | -20.61065 | 1.30917 |
| z | -21.70504 | 19.16287 | -2.54217 |
| μ [Debye] | 9.54341 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.9268953 | Eh |
| Final Single Point Energy | -2209.94857119 | |
| CPCM Dielectric | -0.0337598 | Eh |
| Nuclear Repulsion | 2841.20959721 | Eh |
| Dispersion correction | -0.021675887 | Eh |
Report data
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