GENERAL INFO
| Title: | pyraflufen-ethyl_CONF40_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362687 |
| 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 | 1.703684 |
| Cl2 | C20 | 1.722576 |
| F3 | C17 | 1.337303 |
| F4 | C23 | 1.347647 |
| F5 | C23 | 1.344115 |
| O6 | C18 | 1.345825 |
| O6 | C22 | 1.403630 |
| O7 | C15 | 1.348212 |
| O7 | C23 | 1.372049 |
| O8 | C25 | 1.440893 |
| O8 | C24 | 1.314714 |
| O9 | C24 | 1.205424 |
| N10 | N11 | 1.323900 |
| N10 | C21 | 1.445447 |
| N10 | C15 | 1.344231 |
| N11 | C12 | 1.322780 |
| C12 | C14 | 1.405324 |
| C12 | C13 | 1.463669 |
| C13 | C16 | 1.395365 |
| C13 | C17 | 1.385479 |
| C14 | C15 | 1.373568 |
| C16 | C18 | 1.387245 |
| C16 | H27 | 1.080966 |
| C17 | C19 | 1.379848 |
| C18 | C20 | 1.396747 |
| C19 | H28 | 1.082163 |
| C19 | C20 | 1.381370 |
| C21 | H30 | 1.086462 |
| C21 | H31 | 1.088845 |
| C21 | H29 | 1.086496 |
| C22 | H33 | 1.094948 |
| C22 | H32 | 1.092427 |
| C22 | C24 | 1.515845 |
| C23 | H34 | 1.087524 |
| C25 | C26 | 1.510458 |
| C25 | H36 | 1.090917 |
| C25 | H35 | 1.088467 |
| C26 | H38 | 1.090239 |
| C26 | H37 | 1.090795 |
| C26 | H39 | 1.089366 |
Solvation input
| CPCM Dielectric | -0.03244657Eh |
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 | -2209.92704605 | Eh |
| Nuclear Repulsion | 2772.82727947 | Eh |
| Electronic Energy | -4982.75432553 | Eh |
| One Electron Energy | -8557.80170785 | Eh |
| Two Electron Energy | 3575.04738232 | Eh |
| Potential Energy | -4413.65500072 | Eh |
| Kinetic Energy | 2203.72795467 | Eh |
| Virial Ratio | 2.00281300 | |
| Dispersion correction | -0.019815468 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.79954 | -15.32849 | -1.52895 |
| y | 20.93012 | -20.13941 | 0.79071 |
| z | 20.83959 | -19.52688 | 1.31272 |
| μ [Debye] | 5.50235 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92704605 | Eh |
| Final Single Point Energy | -2209.94686152 | |
| CPCM Dielectric | -0.03244657 | Eh |
| Nuclear Repulsion | 2772.82727947 | Eh |
| Dispersion correction | -0.019815468 | Eh |
Report data
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