GENERAL INFO
| Title: | pyraflufen-ethyl_CONF392_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362689 |
| 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 | 1.701765 |
| Cl2 | C20 | 1.721900 |
| F3 | C17 | 1.338537 |
| F4 | C23 | 1.343784 |
| F5 | C23 | 1.348174 |
| O6 | C18 | 1.342245 |
| O6 | C22 | 1.403906 |
| O7 | C15 | 1.348473 |
| O7 | C23 | 1.371896 |
| O8 | C24 | 1.320404 |
| O8 | C25 | 1.439358 |
| O9 | C24 | 1.201408 |
| N10 | N11 | 1.324777 |
| N10 | C21 | 1.445074 |
| N10 | C15 | 1.344120 |
| N11 | C12 | 1.322704 |
| C12 | C13 | 1.463734 |
| C12 | C14 | 1.403656 |
| C13 | C16 | 1.395410 |
| C13 | C17 | 1.383093 |
| C14 | C15 | 1.373799 |
| C16 | C18 | 1.386900 |
| C16 | H27 | 1.081564 |
| C17 | C19 | 1.380641 |
| C18 | C20 | 1.398466 |
| C19 | H28 | 1.081998 |
| C19 | C20 | 1.380758 |
| C21 | H29 | 1.085684 |
| C21 | H31 | 1.087968 |
| C21 | H30 | 1.085656 |
| C22 | H33 | 1.097047 |
| C22 | H32 | 1.096101 |
| C22 | C24 | 1.508929 |
| C23 | H34 | 1.087403 |
| C25 | H35 | 1.090815 |
| C25 | H36 | 1.088592 |
| C25 | C26 | 1.509914 |
| C26 | H37 | 1.089518 |
| C26 | H38 | 1.090272 |
| C26 | H39 | 1.090783 |
Solvation input
| CPCM Dielectric | -0.03610548Eh |
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 | -2209.92839422 | Eh |
| Nuclear Repulsion | 2676.98336735 | Eh |
| Electronic Energy | -4886.91176157 | Eh |
| One Electron Energy | -8366.36034232 | Eh |
| Two Electron Energy | 3479.44858075 | Eh |
| Potential Energy | -4413.67455558 | Eh |
| Kinetic Energy | 2203.74616136 | Eh |
| Virial Ratio | 2.00280533 | |
| Dispersion correction | -0.018110786 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.80350 | -21.59036 | -2.78686 |
| y | 39.70367 | -37.32260 | 2.38107 |
| z | 7.02992 | -6.21395 | 0.81597 |
| μ [Debye] | 9.54510 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92839422 | Eh |
| Final Single Point Energy | -2209.94650501 | |
| CPCM Dielectric | -0.03610548 | Eh |
| Nuclear Repulsion | 2676.98336735 | Eh |
| Dispersion correction | -0.018110786 | Eh |
Report data
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