GENERAL INFO
| Title: | pyraflufen-ethyl_CONF403_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362685 |
| 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 | 1.702476 |
| Cl2 | C20 | 1.722045 |
| F3 | C17 | 1.339130 |
| F4 | C23 | 1.343519 |
| F5 | C23 | 1.347918 |
| O6 | C18 | 1.342851 |
| O6 | C22 | 1.404023 |
| O7 | C15 | 1.349425 |
| O7 | C23 | 1.371704 |
| O8 | C25 | 1.440187 |
| O8 | C24 | 1.320889 |
| O9 | C24 | 1.201183 |
| N10 | N11 | 1.324343 |
| N10 | C15 | 1.344148 |
| N10 | C21 | 1.444920 |
| N11 | C12 | 1.323653 |
| C12 | C13 | 1.463756 |
| C12 | C14 | 1.404895 |
| C13 | C16 | 1.397035 |
| C13 | C17 | 1.383506 |
| C14 | C15 | 1.374041 |
| C16 | C18 | 1.386476 |
| C16 | H27 | 1.081581 |
| C17 | C19 | 1.381096 |
| C18 | C20 | 1.398746 |
| C19 | C20 | 1.380680 |
| C19 | H28 | 1.082156 |
| C21 | H31 | 1.086060 |
| C21 | H29 | 1.086641 |
| C21 | H30 | 1.088648 |
| C22 | H33 | 1.096589 |
| C22 | H32 | 1.096470 |
| C22 | C24 | 1.510640 |
| C23 | H34 | 1.087393 |
| C25 | H36 | 1.090843 |
| C25 | H35 | 1.088795 |
| C25 | C26 | 1.510607 |
| C26 | H39 | 1.090712 |
| C26 | H38 | 1.089570 |
| C26 | H37 | 1.090270 |
Solvation input
| CPCM Dielectric | -0.03623126Eh |
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 | -2209.92856985 | Eh |
| Nuclear Repulsion | 2668.30108597 | Eh |
| Electronic Energy | -4878.22965582 | Eh |
| One Electron Energy | -8349.03660727 | Eh |
| Two Electron Energy | 3470.80695146 | Eh |
| Potential Energy | -4413.64488262 | Eh |
| Kinetic Energy | 2203.71631277 | Eh |
| Virial Ratio | 2.00281899 | |
| Dispersion correction | -0.018054313 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.19502 | -24.75822 | -2.56320 |
| y | 36.98217 | -34.46078 | 2.52140 |
| z | -25.28407 | 23.67441 | -1.60966 |
| μ [Debye] | 10.01301 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92856985 | Eh |
| Final Single Point Energy | -2209.94662416 | |
| CPCM Dielectric | -0.03623126 | Eh |
| Nuclear Repulsion | 2668.30108597 | Eh |
| Dispersion correction | -0.018054313 | Eh |
Report data
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