GENERAL INFO
| Title: | pyraflufen-ethyl_CONF167_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362748 |
| 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 | 1.701672 |
| Cl2 | C20 | 1.722596 |
| F3 | C17 | 1.338765 |
| F4 | C23 | 1.348300 |
| F5 | C23 | 1.344489 |
| O6 | C22 | 1.402029 |
| O6 | C18 | 1.346081 |
| O7 | C15 | 1.348676 |
| O7 | C23 | 1.372462 |
| O8 | C25 | 1.441002 |
| O8 | C24 | 1.317731 |
| O9 | C24 | 1.202697 |
| N10 | C15 | 1.344537 |
| N10 | N11 | 1.325232 |
| N10 | C21 | 1.445263 |
| N11 | C12 | 1.322650 |
| C12 | C14 | 1.403179 |
| C12 | C13 | 1.463044 |
| C13 | C17 | 1.383024 |
| C13 | C16 | 1.394137 |
| C14 | C15 | 1.373106 |
| C16 | C18 | 1.386708 |
| C16 | H27 | 1.081803 |
| C17 | C19 | 1.379934 |
| C18 | C20 | 1.397512 |
| C19 | C20 | 1.381806 |
| C19 | H28 | 1.081995 |
| C21 | H31 | 1.088426 |
| C21 | H29 | 1.086088 |
| C21 | H30 | 1.086272 |
| C22 | H32 | 1.092767 |
| C22 | C24 | 1.515741 |
| C22 | H33 | 1.095020 |
| C23 | H34 | 1.087485 |
| C25 | H35 | 1.091745 |
| C25 | H36 | 1.091571 |
| C25 | C26 | 1.506522 |
| C26 | H39 | 1.090375 |
| C26 | H37 | 1.090347 |
| C26 | H38 | 1.090159 |
Solvation input
| CPCM Dielectric | -0.03503449Eh |
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 | -2209.92952438 | Eh |
| Nuclear Repulsion | 2766.58686728 | Eh |
| Electronic Energy | -4976.51639166 | Eh |
| One Electron Energy | -8545.92124476 | Eh |
| Two Electron Energy | 3569.40485311 | Eh |
| Potential Energy | -4413.66887259 | Eh |
| Kinetic Energy | 2203.73934821 | Eh |
| Virial Ratio | 2.00280894 | |
| Dispersion correction | -0.018981777 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.86357 | -7.96593 | -2.10236 |
| y | 26.02001 | -24.63580 | 1.38421 |
| z | -27.46849 | 24.77293 | -2.69556 |
| μ [Debye] | 9.37439 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92952438 | Eh |
| Final Single Point Energy | -2209.94850616 | |
| CPCM Dielectric | -0.03503449 | Eh |
| Nuclear Repulsion | 2766.58686728 | Eh |
| Dispersion correction | -0.018981777 | Eh |
Report data
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