GENERAL INFO
| Title: | Permethrin_trans_CONF519_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417814 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H20Cl2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C13 | 1.721482 |
| Cl2 | C13 | 1.723279 |
| O3 | C12 | 1.328921 |
| O3 | C14 | 1.437238 |
| O4 | C12 | 1.208216 |
| O5 | C21 | 1.369327 |
| O5 | C18 | 1.364298 |
| C6 | C9 | 1.509615 |
| C6 | C8 | 1.514601 |
| C6 | C7 | 1.502392 |
| C6 | C10 | 1.508946 |
| C7 | C11 | 1.466959 |
| C7 | H27 | 1.084015 |
| C7 | C8 | 1.517380 |
| C8 | H28 | 1.084289 |
| C8 | C12 | 1.478532 |
| C9 | H29 | 1.089393 |
| C9 | H30 | 1.091531 |
| C9 | H31 | 1.091775 |
| C10 | H33 | 1.091682 |
| C10 | H34 | 1.091850 |
| C10 | H32 | 1.087643 |
| C11 | C13 | 1.327178 |
| C11 | H35 | 1.083457 |
| C14 | C15 | 1.497921 |
| C14 | H37 | 1.091977 |
| C14 | H36 | 1.091727 |
| C15 | C16 | 1.390186 |
| C15 | C17 | 1.390314 |
| C16 | H38 | 1.084150 |
| C16 | C18 | 1.387598 |
| C17 | C19 | 1.387336 |
| C17 | H39 | 1.082961 |
| C18 | C20 | 1.390583 |
| C19 | C20 | 1.386725 |
| C19 | H40 | 1.082261 |
| C20 | H41 | 1.082504 |
| C21 | C22 | 1.389696 |
| C21 | C23 | 1.387164 |
| C22 | C24 | 1.387016 |
| C22 | H42 | 1.083070 |
| C23 | C25 | 1.387952 |
| C23 | H43 | 1.082915 |
| C24 | H44 | 1.082349 |
| C24 | C26 | 1.388921 |
| C25 | C26 | 1.387659 |
| C25 | H45 | 1.082448 |
| C26 | H46 | 1.082039 |
Solvation input
| CPCM Dielectric | -0.02574706Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1958.45132467 | Eh |
| Nuclear Repulsion | 2351.77509831 | Eh |
| Electronic Energy | -4310.22642298 | Eh |
| One Electron Energy | -7356.99026720 | Eh |
| Two Electron Energy | 3046.76384422 | Eh |
| Potential Energy | -3911.01171769 | Eh |
| Kinetic Energy | 1952.56039301 | Eh |
| Virial Ratio | 2.00301703 | |
| Dispersion correction | -0.020297317 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.87360 | 15.14477 | 0.27117 |
| y | 24.20220 | -22.36874 | 1.83346 |
| z | 28.49373 | -27.72299 | 0.77074 |
| μ [Debye] | 5.10208 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45132467 | Eh |
| Final Single Point Energy | -1958.47162199 | |
| CPCM Dielectric | -0.02574706 | Eh |
| Nuclear Repulsion | 2351.77509831 | Eh |
| Dispersion correction | -0.020297317 | Eh |
Report data
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