GENERAL INFO
| Title: | pyraflufen-ethyl_CONF68_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362668 |
| 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 | 1.702605 |
| Cl2 | C20 | 1.721005 |
| F3 | C17 | 1.338003 |
| F4 | C23 | 1.344425 |
| F5 | C23 | 1.348722 |
| O6 | C18 | 1.347868 |
| O6 | C22 | 1.403588 |
| O7 | C15 | 1.348812 |
| O7 | C23 | 1.371722 |
| O8 | C24 | 1.318968 |
| O8 | C25 | 1.441353 |
| O9 | C24 | 1.202571 |
| N10 | C15 | 1.343770 |
| N10 | N11 | 1.324090 |
| N10 | C21 | 1.444766 |
| N11 | C12 | 1.323741 |
| C12 | C14 | 1.404586 |
| C12 | C13 | 1.463155 |
| C13 | C16 | 1.394930 |
| C13 | C17 | 1.383642 |
| C14 | C15 | 1.373923 |
| C16 | H27 | 1.081941 |
| C16 | C18 | 1.386400 |
| C17 | C19 | 1.380265 |
| C18 | C20 | 1.396873 |
| C19 | C20 | 1.381695 |
| C19 | H28 | 1.082036 |
| C21 | H29 | 1.086833 |
| C21 | H31 | 1.088539 |
| C21 | H30 | 1.085777 |
| C22 | H33 | 1.092836 |
| C22 | H32 | 1.094131 |
| C22 | C24 | 1.517543 |
| C23 | H34 | 1.087594 |
| C25 | C26 | 1.511907 |
| C25 | H35 | 1.091135 |
| C25 | H36 | 1.088701 |
| C26 | H39 | 1.089442 |
| C26 | H37 | 1.090541 |
| C26 | H38 | 1.090837 |
Solvation input
| CPCM Dielectric | -0.03487523Eh |
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 | -2209.92780872 | Eh |
| Nuclear Repulsion | 2796.37085337 | Eh |
| Electronic Energy | -5006.29866209 | Eh |
| One Electron Energy | -8605.50510166 | Eh |
| Two Electron Energy | 3599.20643956 | Eh |
| Potential Energy | -4413.66146831 | Eh |
| Kinetic Energy | 2203.73365959 | Eh |
| Virial Ratio | 2.00281075 | |
| Dispersion correction | -0.020936381 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.85406 | -9.17519 | -2.32113 |
| y | 37.37554 | -34.25907 | 3.11648 |
| z | -14.89978 | 15.00986 | 0.11008 |
| μ [Debye] | 9.88110 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92780872 | Eh |
| Final Single Point Energy | -2209.9487451 | |
| CPCM Dielectric | -0.03487523 | Eh |
| Nuclear Repulsion | 2796.37085337 | Eh |
| Dispersion correction | -0.020936381 | Eh |
Report data
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