GENERAL INFO
| Title: | pyraflufen-ethyl_CONF352_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362694 |
| 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 | 1.703419 |
| Cl2 | C20 | 1.722404 |
| F3 | C17 | 1.339331 |
| F4 | C23 | 1.340397 |
| F5 | C23 | 1.342843 |
| O6 | C18 | 1.346271 |
| O6 | C22 | 1.401942 |
| O7 | C15 | 1.343017 |
| O7 | C23 | 1.376286 |
| O8 | C25 | 1.441308 |
| O8 | C24 | 1.317987 |
| O9 | C24 | 1.203180 |
| N10 | C21 | 1.445278 |
| N10 | N11 | 1.327143 |
| N10 | C15 | 1.341092 |
| N11 | C12 | 1.321959 |
| C12 | C13 | 1.463975 |
| C12 | C14 | 1.404785 |
| C13 | C17 | 1.383391 |
| C13 | C16 | 1.394793 |
| C14 | C15 | 1.374089 |
| C16 | H27 | 1.082074 |
| C16 | C18 | 1.387322 |
| C17 | C19 | 1.379842 |
| C18 | C20 | 1.397626 |
| C19 | C20 | 1.381578 |
| C19 | H28 | 1.082046 |
| C21 | H30 | 1.088537 |
| C21 | H29 | 1.085458 |
| C21 | H31 | 1.088126 |
| C22 | H32 | 1.092892 |
| C22 | H33 | 1.094645 |
| C22 | C24 | 1.516698 |
| C23 | H34 | 1.091701 |
| C25 | H35 | 1.091737 |
| C25 | H36 | 1.091532 |
| C25 | C26 | 1.506804 |
| C26 | H38 | 1.090315 |
| C26 | H37 | 1.090037 |
| C26 | H39 | 1.090334 |
Solvation input
| CPCM Dielectric | -0.03559828Eh |
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 | -2209.92903031 | Eh |
| Nuclear Repulsion | 2726.15539182 | Eh |
| Electronic Energy | -4936.08442213 | Eh |
| One Electron Energy | -8464.19622904 | Eh |
| Two Electron Energy | 3528.11180690 | Eh |
| Potential Energy | -4413.64752587 | Eh |
| Kinetic Energy | 2203.71849556 | Eh |
| Virial Ratio | 2.00281821 | |
| Dispersion correction | -0.018655125 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.91815 | -14.76056 | -0.84240 |
| y | 23.42685 | -22.94338 | 0.48347 |
| z | -32.29349 | 29.40363 | -2.88986 |
| μ [Debye] | 7.74922 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92903031 | Eh |
| Final Single Point Energy | -2209.94768544 | |
| CPCM Dielectric | -0.03559828 | Eh |
| Nuclear Repulsion | 2726.15539182 | Eh |
| Dispersion correction | -0.018655125 | Eh |
Report data
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