GENERAL INFO
| Title: | Permethrin_trans_CONF63_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461378 |
| 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 | 1.721625 |
| Cl2 | C13 | 1.723633 |
| O3 | C12 | 1.333501 |
| O3 | C14 | 1.426898 |
| O4 | C12 | 1.206100 |
| O5 | C18 | 1.367725 |
| O5 | C21 | 1.365844 |
| C6 | C9 | 1.508964 |
| C6 | C7 | 1.506074 |
| C6 | C8 | 1.515562 |
| C6 | C10 | 1.509553 |
| C7 | C11 | 1.467499 |
| C7 | H27 | 1.084086 |
| C7 | C8 | 1.509563 |
| C8 | H28 | 1.084761 |
| C8 | C12 | 1.477472 |
| C9 | H30 | 1.091692 |
| C9 | H31 | 1.091751 |
| C9 | H29 | 1.089162 |
| C10 | H32 | 1.088269 |
| C10 | H34 | 1.092117 |
| C10 | H33 | 1.091773 |
| C11 | C13 | 1.326986 |
| C11 | H35 | 1.083651 |
| C14 | H36 | 1.090774 |
| C14 | H37 | 1.092203 |
| C14 | C15 | 1.504027 |
| C15 | C17 | 1.389031 |
| C15 | C16 | 1.391126 |
| C16 | H38 | 1.083673 |
| C16 | C18 | 1.385605 |
| C17 | C19 | 1.388165 |
| C17 | H39 | 1.083155 |
| C18 | C20 | 1.389582 |
| C19 | C20 | 1.386087 |
| C19 | H40 | 1.082388 |
| C20 | H41 | 1.082806 |
| C21 | C22 | 1.389104 |
| C21 | C23 | 1.390245 |
| C22 | C24 | 1.386608 |
| C22 | H42 | 1.082958 |
| C23 | H43 | 1.082768 |
| C23 | C25 | 1.388398 |
| C24 | H44 | 1.082435 |
| C24 | C26 | 1.388542 |
| C25 | H45 | 1.082523 |
| C25 | C26 | 1.387932 |
| C26 | H46 | 1.081972 |
Solvation input
| CPCM Dielectric | -0.02612394Eh |
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 | -1958.44973784 | Eh |
| Nuclear Repulsion | 2502.35540005 | Eh |
| Electronic Energy | -4460.80513789 | Eh |
| One Electron Energy | -7658.43553421 | Eh |
| Two Electron Energy | 3197.63039632 | Eh |
| Potential Energy | -3911.01399983 | Eh |
| Kinetic Energy | 1952.56426198 | Eh |
| Virial Ratio | 2.00301423 | |
| Dispersion correction | -0.024156107 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.95982 | 20.32247 | -0.63735 |
| y | 33.11103 | -32.09822 | 1.01281 |
| z | -2.53328 | 1.67003 | -0.86325 |
| μ [Debye] | 3.75050 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44973784 | Eh |
| Final Single Point Energy | -1958.47389395 | |
| CPCM Dielectric | -0.02612394 | Eh |
| Nuclear Repulsion | 2502.35540005 | Eh |
| Dispersion correction | -0.024156107 | Eh |
Report data
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