GENERAL INFO
| Title: | Permethrin_trans_CONF351_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461344 |
| 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 | 1.721941 |
| Cl2 | C13 | 1.724076 |
| O3 | C12 | 1.326239 |
| O3 | C14 | 1.436983 |
| O4 | C12 | 1.208705 |
| O5 | C21 | 1.367074 |
| O5 | C18 | 1.365283 |
| C6 | C9 | 1.509796 |
| C6 | C8 | 1.514016 |
| C6 | C7 | 1.506850 |
| C6 | C10 | 1.509862 |
| C7 | C11 | 1.468021 |
| C7 | H27 | 1.083514 |
| C7 | C8 | 1.514607 |
| C8 | H28 | 1.084709 |
| C8 | C12 | 1.479641 |
| C9 | H31 | 1.091669 |
| C9 | H29 | 1.091963 |
| C9 | H30 | 1.089136 |
| C10 | H34 | 1.088067 |
| C10 | H32 | 1.091810 |
| C10 | H33 | 1.092672 |
| C11 | C13 | 1.327004 |
| C11 | H35 | 1.083704 |
| C14 | C15 | 1.501322 |
| C14 | H37 | 1.089079 |
| C14 | H36 | 1.090433 |
| C15 | C16 | 1.391061 |
| C15 | C17 | 1.390068 |
| C16 | H38 | 1.084184 |
| C16 | C18 | 1.385945 |
| C17 | C19 | 1.388094 |
| C17 | H39 | 1.082221 |
| C18 | C20 | 1.390682 |
| C19 | C20 | 1.386174 |
| C19 | H40 | 1.082303 |
| C20 | H41 | 1.082626 |
| C21 | C23 | 1.388195 |
| C21 | C22 | 1.390164 |
| C22 | H42 | 1.082928 |
| C22 | C24 | 1.387879 |
| C23 | C25 | 1.387077 |
| C23 | H43 | 1.082917 |
| C24 | H44 | 1.082623 |
| C24 | C26 | 1.388349 |
| C25 | H45 | 1.082369 |
| C25 | C26 | 1.388220 |
| C26 | H46 | 1.082027 |
Solvation input
| CPCM Dielectric | -0.02566350Eh |
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 | -1958.44789193 | Eh |
| Nuclear Repulsion | 2471.27989270 | Eh |
| Electronic Energy | -4429.72778464 | Eh |
| One Electron Energy | -7595.85763832 | Eh |
| Two Electron Energy | 3166.12985368 | Eh |
| Potential Energy | -3911.00765742 | Eh |
| Kinetic Energy | 1952.55976549 | Eh |
| Virial Ratio | 2.00301559 | |
| Dispersion correction | -0.023430332 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.52428 | 20.46472 | -0.05955 |
| y | 31.17241 | -29.95762 | 1.21479 |
| z | -14.97371 | 14.49397 | -0.47974 |
| μ [Debye] | 3.32327 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44789193 | Eh |
| Final Single Point Energy | -1958.47132227 | |
| CPCM Dielectric | -0.0256635 | Eh |
| Nuclear Repulsion | 2471.2798927 | Eh |
| Dispersion correction | -0.023430332 | Eh |
Report data
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