GENERAL INFO
| Title: | pyraflufen-ethyl_CONF79_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362660 |
| 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 | 1.702494 |
| Cl2 | C20 | 1.722401 |
| F3 | C17 | 1.338176 |
| F4 | C23 | 1.347450 |
| F5 | C23 | 1.343671 |
| O6 | C18 | 1.346029 |
| O6 | C22 | 1.403551 |
| O7 | C15 | 1.348950 |
| O7 | C23 | 1.370436 |
| O8 | C25 | 1.441241 |
| O8 | C24 | 1.315297 |
| O9 | C24 | 1.205183 |
| N10 | N11 | 1.325212 |
| N10 | C15 | 1.344397 |
| N10 | C21 | 1.444904 |
| N11 | C12 | 1.322516 |
| C12 | C13 | 1.462815 |
| C12 | C14 | 1.403796 |
| C13 | C16 | 1.394370 |
| C13 | C17 | 1.383030 |
| C14 | C15 | 1.372681 |
| C16 | C18 | 1.386864 |
| C16 | H27 | 1.081903 |
| C17 | C19 | 1.379499 |
| C18 | C20 | 1.397569 |
| C19 | C20 | 1.381602 |
| C19 | H28 | 1.082057 |
| C21 | H31 | 1.086331 |
| C21 | H30 | 1.086968 |
| C21 | H29 | 1.088953 |
| C22 | H32 | 1.094260 |
| C22 | H33 | 1.092125 |
| C22 | C24 | 1.516145 |
| C23 | H34 | 1.087622 |
| C25 | H35 | 1.090861 |
| C25 | C26 | 1.510294 |
| C25 | H36 | 1.088499 |
| C26 | H38 | 1.090178 |
| C26 | H39 | 1.090593 |
| C26 | H37 | 1.089479 |
Solvation input
| CPCM Dielectric | -0.03180645Eh |
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 | -2209.92795357 | Eh |
| Nuclear Repulsion | 2772.85306133 | Eh |
| Electronic Energy | -4982.78101490 | Eh |
| One Electron Energy | -8557.97150595 | Eh |
| Two Electron Energy | 3575.19049105 | Eh |
| Potential Energy | -4413.67287769 | Eh |
| Kinetic Energy | 2203.74492412 | Eh |
| Virial Ratio | 2.00280569 | |
| Dispersion correction | -0.019619358 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.79316 | -16.29743 | -1.50426 |
| y | 33.42477 | -32.02715 | 1.39762 |
| z | 0.97447 | -1.20149 | -0.22703 |
| μ [Debye] | 5.25095 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92795357 | Eh |
| Final Single Point Energy | -2209.94757293 | |
| CPCM Dielectric | -0.03180645 | Eh |
| Nuclear Repulsion | 2772.85306133 | Eh |
| Dispersion correction | -0.019619358 | Eh |
Report data
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