GENERAL INFO
| Title: | pyraflufen-ethyl_CONF38_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362692 |
| 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 | 1.701868 |
| Cl2 | C20 | 1.722265 |
| F3 | C17 | 1.338475 |
| F4 | C23 | 1.348707 |
| F5 | C23 | 1.344473 |
| O6 | C18 | 1.346900 |
| O6 | C22 | 1.403075 |
| O7 | C23 | 1.371949 |
| O7 | C15 | 1.348842 |
| O8 | C24 | 1.318691 |
| O8 | C25 | 1.440859 |
| O9 | C24 | 1.202680 |
| N10 | N11 | 1.324181 |
| N10 | C21 | 1.445859 |
| N10 | C15 | 1.344780 |
| N11 | C12 | 1.323721 |
| C12 | C13 | 1.463483 |
| C12 | C14 | 1.403332 |
| C13 | C16 | 1.394621 |
| C13 | C17 | 1.383487 |
| C14 | C15 | 1.374240 |
| C16 | H27 | 1.081788 |
| C16 | C18 | 1.386387 |
| C17 | C19 | 1.380477 |
| C18 | C20 | 1.397067 |
| C19 | H28 | 1.082080 |
| C19 | C20 | 1.381795 |
| C21 | H31 | 1.086427 |
| C21 | H30 | 1.086342 |
| C21 | H29 | 1.088566 |
| C22 | H33 | 1.092790 |
| C22 | C24 | 1.517079 |
| C22 | H32 | 1.094576 |
| C23 | H34 | 1.087573 |
| C25 | C26 | 1.511429 |
| C25 | H35 | 1.090755 |
| C25 | H36 | 1.088851 |
| C26 | H37 | 1.089532 |
| C26 | H38 | 1.090535 |
| C26 | H39 | 1.090936 |
Solvation input
| CPCM Dielectric | -0.03416692Eh |
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 | -2209.92808513 | Eh |
| Nuclear Repulsion | 2801.60863295 | Eh |
| Electronic Energy | -5011.53671807 | Eh |
| One Electron Energy | -8615.86336484 | Eh |
| Two Electron Energy | 3604.32664676 | Eh |
| Potential Energy | -4413.65729591 | Eh |
| Kinetic Energy | 2203.72921078 | Eh |
| Virial Ratio | 2.00281290 | |
| Dispersion correction | -0.021261821 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.20670 | -7.67251 | -2.46581 |
| y | 31.65461 | -29.09786 | 2.55674 |
| z | -21.10648 | 20.46665 | -0.63983 |
| μ [Debye] | 9.17393 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92808513 | Eh |
| Final Single Point Energy | -2209.94934695 | |
| CPCM Dielectric | -0.03416692 | Eh |
| Nuclear Repulsion | 2801.60863295 | Eh |
| Dispersion correction | -0.021261821 | Eh |
Report data
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