GENERAL INFO
| Title: | pyraflufen-ethyl_CONF168_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362747 |
| 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 | 1.701869 |
| Cl2 | C20 | 1.722991 |
| F3 | C17 | 1.338799 |
| F4 | C23 | 1.347663 |
| F5 | C23 | 1.344193 |
| O6 | C22 | 1.401541 |
| O6 | C18 | 1.345855 |
| O7 | C15 | 1.348575 |
| O7 | C23 | 1.372362 |
| O8 | C25 | 1.441468 |
| O8 | C24 | 1.317481 |
| O9 | C24 | 1.202725 |
| N10 | C15 | 1.344366 |
| N10 | C21 | 1.445419 |
| N10 | N11 | 1.325401 |
| N11 | C12 | 1.322751 |
| C12 | C13 | 1.463526 |
| C12 | C14 | 1.403060 |
| C13 | C17 | 1.383316 |
| C13 | C16 | 1.394590 |
| C14 | C15 | 1.373194 |
| C16 | C18 | 1.387193 |
| C16 | H27 | 1.081938 |
| C17 | C19 | 1.379659 |
| C18 | C20 | 1.397586 |
| C19 | C20 | 1.381625 |
| C19 | H28 | 1.082026 |
| C21 | H31 | 1.088721 |
| C21 | H29 | 1.086662 |
| C21 | H30 | 1.086492 |
| C22 | C24 | 1.515402 |
| C22 | H32 | 1.092261 |
| C22 | H33 | 1.094713 |
| C23 | H34 | 1.087353 |
| C25 | H36 | 1.092116 |
| C25 | H35 | 1.091979 |
| C25 | C26 | 1.506758 |
| C26 | H39 | 1.090775 |
| C26 | H38 | 1.089975 |
| C26 | H37 | 1.090478 |
Solvation input
| CPCM Dielectric | -0.03496677Eh |
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 | -2209.92950056 | Eh |
| Nuclear Repulsion | 2758.31988213 | Eh |
| Electronic Energy | -4968.24938268 | Eh |
| One Electron Energy | -8529.42276483 | Eh |
| Two Electron Energy | 3561.17338215 | Eh |
| Potential Energy | -4413.66169104 | Eh |
| Kinetic Energy | 2203.73219048 | Eh |
| Virial Ratio | 2.00281219 | |
| Dispersion correction | -0.018886182 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.09095 | -9.11606 | -2.02511 |
| y | 26.37527 | -24.99890 | 1.37637 |
| z | -27.55759 | 24.87803 | -2.67957 |
| μ [Debye] | 9.22626 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92950056 | Eh |
| Final Single Point Energy | -2209.94838674 | |
| CPCM Dielectric | -0.03496677 | Eh |
| Nuclear Repulsion | 2758.31988213 | Eh |
| Dispersion correction | -0.018886182 | Eh |
Report data
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