GENERAL INFO
| Title: | Permethrin_trans_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/411051 |
| 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 | 1.715443 |
| Cl2 | C13 | 1.724847 |
| O3 | C14 | 1.423822 |
| O3 | C12 | 1.334786 |
| O4 | C12 | 1.207174 |
| O5 | C21 | 1.368364 |
| O5 | C18 | 1.367763 |
| C6 | C7 | 1.493802 |
| C6 | C10 | 1.508378 |
| C6 | C9 | 1.510377 |
| C6 | C8 | 1.520768 |
| C7 | H27 | 1.088212 |
| C7 | C11 | 1.477695 |
| C7 | C8 | 1.509933 |
| C8 | C12 | 1.476303 |
| C8 | H28 | 1.083090 |
| C9 | H29 | 1.092155 |
| C9 | H30 | 1.090982 |
| C9 | H31 | 1.091678 |
| C10 | H33 | 1.091967 |
| C10 | H34 | 1.087115 |
| C10 | H32 | 1.091968 |
| C11 | C13 | 1.324976 |
| C11 | H35 | 1.084963 |
| C14 | C15 | 1.505192 |
| C14 | H37 | 1.091096 |
| C14 | H36 | 1.092854 |
| C15 | C16 | 1.387620 |
| C15 | C17 | 1.392125 |
| C16 | C18 | 1.389053 |
| C16 | H38 | 1.082834 |
| C17 | H39 | 1.083375 |
| C17 | C19 | 1.385535 |
| C18 | C20 | 1.385309 |
| C19 | C20 | 1.387605 |
| C19 | H40 | 1.082304 |
| C20 | H41 | 1.082482 |
| C21 | C22 | 1.388019 |
| C21 | C23 | 1.390753 |
| C22 | H42 | 1.082946 |
| C22 | C24 | 1.386705 |
| C23 | H43 | 1.082810 |
| C23 | C25 | 1.387587 |
| C24 | H44 | 1.082523 |
| C24 | C26 | 1.387291 |
| C25 | C26 | 1.387746 |
| C25 | H45 | 1.082721 |
| C26 | H46 | 1.081834 |
Solvation input
| CPCM Dielectric | -0.02418381Eh |
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 | -1958.44550083 | Eh |
| Nuclear Repulsion | 2732.46769050 | Eh |
| Electronic Energy | -4690.91319132 | Eh |
| One Electron Energy | -8119.30786327 | Eh |
| Two Electron Energy | 3428.39467195 | Eh |
| Potential Energy | -3911.02169277 | Eh |
| Kinetic Energy | 1952.57619194 | Eh |
| Virial Ratio | 2.00300593 | |
| Dispersion correction | -0.029933774 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.28477 | 8.61928 | 0.33451 |
| y | -16.52081 | 15.06911 | -1.45170 |
| z | -16.76669 | 16.66154 | -0.10515 |
| μ [Debye] | 3.79605 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44550083 | Eh |
| Final Single Point Energy | -1958.4754346 | |
| CPCM Dielectric | -0.02418381 | Eh |
| Nuclear Repulsion | 2732.4676905 | Eh |
| Dispersion correction | -0.029933774 | Eh |
Report data
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