GENERAL INFO
| Title: | Permethrin_trans_CONF66_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461381 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C21H20Cl2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C13 | 1.721575 |
| Cl2 | C13 | 1.723525 |
| O3 | C14 | 1.427518 |
| O3 | C12 | 1.332783 |
| O4 | C12 | 1.206394 |
| O5 | C18 | 1.368639 |
| O5 | C21 | 1.367041 |
| C6 | C7 | 1.504846 |
| C6 | C8 | 1.516679 |
| C6 | C10 | 1.509009 |
| C6 | C9 | 1.509129 |
| C7 | C11 | 1.467862 |
| C7 | H27 | 1.083908 |
| C7 | C8 | 1.510924 |
| C8 | H28 | 1.084778 |
| C8 | C12 | 1.477648 |
| C9 | H29 | 1.091268 |
| C9 | H30 | 1.091558 |
| C9 | H31 | 1.089130 |
| C10 | H33 | 1.087956 |
| C10 | H34 | 1.091365 |
| C10 | H32 | 1.091937 |
| C11 | C13 | 1.326877 |
| C11 | H35 | 1.083638 |
| C14 | H37 | 1.091769 |
| C14 | H36 | 1.090266 |
| C14 | C15 | 1.503875 |
| C15 | C17 | 1.388830 |
| C15 | C16 | 1.391421 |
| C16 | H38 | 1.083597 |
| C16 | C18 | 1.385463 |
| C17 | C19 | 1.388109 |
| C17 | H39 | 1.083051 |
| C18 | C20 | 1.389615 |
| C19 | C20 | 1.385340 |
| C19 | H40 | 1.082182 |
| C20 | H41 | 1.082711 |
| C21 | C23 | 1.388391 |
| C21 | C22 | 1.390142 |
| C22 | H42 | 1.082929 |
| C22 | C24 | 1.387658 |
| C23 | H43 | 1.082768 |
| C23 | C25 | 1.387137 |
| C24 | H44 | 1.082246 |
| C24 | C26 | 1.387967 |
| C25 | H45 | 1.082364 |
| C25 | C26 | 1.387889 |
| C26 | H46 | 1.081893 |
Solvation input
| CPCM Dielectric | -0.02591535Eh |
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 | -1958.45004919 | Eh |
| Nuclear Repulsion | 2493.60391260 | Eh |
| Electronic Energy | -4452.05396178 | Eh |
| One Electron Energy | -7640.95358563 | Eh |
| Two Electron Energy | 3188.89962385 | Eh |
| Potential Energy | -3911.02477348 | Eh |
| Kinetic Energy | 1952.57472429 | Eh |
| Virial Ratio | 2.00300901 | |
| Dispersion correction | -0.023783365 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.39764 | 18.86976 | -0.52788 |
| y | 34.38561 | -33.32647 | 1.05914 |
| z | -1.23150 | 0.44308 | -0.78841 |
| μ [Debye] | 3.61438 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45004919 | Eh |
| Final Single Point Energy | -1958.47383255 | |
| CPCM Dielectric | -0.02591535 | Eh |
| Nuclear Repulsion | 2493.6039126 | Eh |
| Dispersion correction | -0.023783365 | Eh |
Report data
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