GENERAL INFO
| Title: | Permethrin_trans_CONF157_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461296 |
| 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 | 1.721879 |
| Cl2 | C13 | 1.724092 |
| O3 | C12 | 1.332734 |
| O3 | C14 | 1.426866 |
| O4 | C12 | 1.206379 |
| O5 | C21 | 1.367677 |
| O5 | C18 | 1.364012 |
| C6 | C8 | 1.516324 |
| C6 | C10 | 1.509094 |
| C6 | C9 | 1.509810 |
| C6 | C7 | 1.503973 |
| C7 | C8 | 1.513596 |
| C7 | C11 | 1.467577 |
| C7 | H27 | 1.084383 |
| C8 | C12 | 1.476365 |
| C8 | H28 | 1.084192 |
| C9 | H29 | 1.092258 |
| C9 | H31 | 1.091943 |
| C9 | H30 | 1.089317 |
| C10 | H34 | 1.088196 |
| C10 | H32 | 1.092233 |
| C10 | H33 | 1.092500 |
| C11 | C13 | 1.326985 |
| C11 | H35 | 1.083428 |
| C14 | C15 | 1.503576 |
| C14 | H36 | 1.090993 |
| C14 | H37 | 1.092378 |
| C15 | C16 | 1.387621 |
| C15 | C17 | 1.392106 |
| C16 | C18 | 1.388419 |
| C16 | H38 | 1.083975 |
| C17 | H39 | 1.082512 |
| C17 | C19 | 1.386602 |
| C18 | C20 | 1.388858 |
| C19 | C20 | 1.387527 |
| C19 | H40 | 1.082431 |
| C20 | H41 | 1.082266 |
| C21 | C23 | 1.387285 |
| C21 | C22 | 1.389864 |
| C22 | C24 | 1.387264 |
| C22 | H42 | 1.082729 |
| C23 | H43 | 1.082681 |
| C23 | C25 | 1.387791 |
| C24 | C26 | 1.388722 |
| C24 | H44 | 1.082504 |
| C25 | C26 | 1.387580 |
| C25 | H45 | 1.082323 |
| C26 | H46 | 1.081961 |
Solvation input
| CPCM Dielectric | -0.02693518Eh |
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 | -1958.45006113 | Eh |
| Nuclear Repulsion | 2396.62488152 | Eh |
| Electronic Energy | -4355.07494265 | Eh |
| One Electron Energy | -7447.15154309 | Eh |
| Two Electron Energy | 3092.07660044 | Eh |
| Potential Energy | -3911.01455265 | Eh |
| Kinetic Energy | 1952.56449152 | Eh |
| Virial Ratio | 2.00301428 | |
| Dispersion correction | -0.022054929 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.16793 | 32.04892 | -2.11901 |
| y | 26.69408 | -26.90550 | -0.21142 |
| z | -8.77358 | 7.91343 | -0.86015 |
| μ [Debye] | 5.83771 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45006113 | Eh |
| Final Single Point Energy | -1958.47211606 | |
| CPCM Dielectric | -0.02693518 | Eh |
| Nuclear Repulsion | 2396.62488152 | Eh |
| Dispersion correction | -0.022054929 | Eh |
Report data
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