GENERAL INFO
| Title: | Permethrin_trans_CONF49_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417821 |
| 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 | 1.721535 |
| Cl2 | C13 | 1.723498 |
| O3 | C14 | 1.437021 |
| O3 | C12 | 1.330613 |
| O4 | C12 | 1.207688 |
| O5 | C21 | 1.368048 |
| O5 | C18 | 1.367893 |
| C6 | C10 | 1.509542 |
| C6 | C8 | 1.515570 |
| C6 | C9 | 1.509779 |
| C6 | C7 | 1.502918 |
| C7 | C8 | 1.516728 |
| C7 | C11 | 1.467649 |
| C7 | H27 | 1.084018 |
| C8 | H28 | 1.084191 |
| C8 | C12 | 1.477687 |
| C9 | H30 | 1.091233 |
| C9 | H31 | 1.091328 |
| C9 | H29 | 1.089120 |
| C10 | H33 | 1.091538 |
| C10 | H34 | 1.086315 |
| C10 | H32 | 1.090921 |
| C11 | C13 | 1.326693 |
| C11 | H35 | 1.083537 |
| C14 | C15 | 1.501201 |
| C14 | H37 | 1.090093 |
| C14 | H36 | 1.088306 |
| C15 | C16 | 1.388255 |
| C15 | C17 | 1.392867 |
| C16 | H38 | 1.082610 |
| C16 | C18 | 1.389209 |
| C17 | H39 | 1.083186 |
| C17 | C19 | 1.385350 |
| C18 | C20 | 1.385495 |
| C19 | H40 | 1.081755 |
| C19 | C20 | 1.388190 |
| C20 | H41 | 1.082537 |
| C21 | C23 | 1.388566 |
| C21 | C22 | 1.390594 |
| C22 | H42 | 1.082687 |
| C22 | C24 | 1.387449 |
| C23 | C25 | 1.387135 |
| C23 | H43 | 1.082850 |
| C24 | H44 | 1.082697 |
| C24 | C26 | 1.388190 |
| C25 | H45 | 1.082412 |
| C25 | C26 | 1.388069 |
| C26 | H46 | 1.081878 |
Solvation input
| CPCM Dielectric | -0.02538710Eh |
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 | -1958.44938493 | Eh |
| Nuclear Repulsion | 2516.29197851 | Eh |
| Electronic Energy | -4474.74136345 | Eh |
| One Electron Energy | -7686.46237266 | Eh |
| Two Electron Energy | 3211.72100922 | Eh |
| Potential Energy | -3911.03010659 | Eh |
| Kinetic Energy | 1952.58072165 | Eh |
| Virial Ratio | 2.00300559 | |
| Dispersion correction | -0.024071978 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.78736 | 23.85652 | -0.93083 |
| y | 19.63888 | -20.37888 | -0.74000 |
| z | -13.96059 | 12.81466 | -1.14593 |
| μ [Debye] | 4.19758 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44938493 | Eh |
| Final Single Point Energy | -1958.47345691 | |
| CPCM Dielectric | -0.0253871 | Eh |
| Nuclear Repulsion | 2516.29197851 | Eh |
| Dispersion correction | -0.024071978 | Eh |
Report data
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