GENERAL INFO
| Title: | pyraflufen-ethyl_CONF112_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362764 |
| 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 | 1.701732 |
| Cl2 | C20 | 1.722269 |
| F3 | C17 | 1.338691 |
| F4 | C23 | 1.348985 |
| F5 | C23 | 1.344332 |
| O6 | C22 | 1.401866 |
| O6 | C18 | 1.346080 |
| O7 | C15 | 1.349323 |
| O7 | C23 | 1.371498 |
| O8 | C25 | 1.440156 |
| O8 | C24 | 1.319354 |
| O9 | C24 | 1.202545 |
| N10 | C15 | 1.344691 |
| N10 | C21 | 1.445016 |
| N10 | N11 | 1.325270 |
| N11 | C12 | 1.322377 |
| C12 | C13 | 1.463219 |
| C12 | C14 | 1.403565 |
| C13 | C17 | 1.383065 |
| C13 | C16 | 1.394334 |
| C14 | C15 | 1.372989 |
| C16 | C18 | 1.386871 |
| C16 | H27 | 1.081774 |
| C17 | C19 | 1.379911 |
| C18 | C20 | 1.397488 |
| C19 | C20 | 1.381728 |
| C19 | H28 | 1.081965 |
| C21 | H29 | 1.087956 |
| C21 | H30 | 1.085249 |
| C21 | H31 | 1.085856 |
| C22 | H32 | 1.092890 |
| C22 | C24 | 1.515190 |
| C22 | H33 | 1.094751 |
| C23 | H34 | 1.087452 |
| C25 | H36 | 1.088670 |
| C25 | C26 | 1.509956 |
| C25 | H35 | 1.090779 |
| C26 | H38 | 1.090741 |
| C26 | H39 | 1.089716 |
| C26 | H37 | 1.090310 |
Solvation input
| CPCM Dielectric | -0.03439606Eh |
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 | -2209.92857671 | Eh |
| Nuclear Repulsion | 2765.34355101 | Eh |
| Electronic Energy | -4975.27212773 | Eh |
| One Electron Energy | -8543.49977410 | Eh |
| Two Electron Energy | 3568.22764637 | Eh |
| Potential Energy | -4413.67210920 | Eh |
| Kinetic Energy | 2203.74353249 | Eh |
| Virial Ratio | 2.00280661 | |
| Dispersion correction | -0.019218870 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.85921 | -10.94649 | -2.08728 |
| y | 26.57326 | -25.27278 | 1.30048 |
| z | -24.89113 | 22.26514 | -2.62599 |
| μ [Debye] | 9.14475 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92857671 | Eh |
| Final Single Point Energy | -2209.94779558 | |
| CPCM Dielectric | -0.03439606 | Eh |
| Nuclear Repulsion | 2765.34355101 | Eh |
| Dispersion correction | -0.019218870 | Eh |
Report data
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