GENERAL INFO
| Title: | Permethrin_trans_CONF517_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461365 |
| 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 | 1.721789 |
| Cl2 | C13 | 1.723479 |
| O3 | C12 | 1.328757 |
| O3 | C14 | 1.436784 |
| O4 | C12 | 1.208193 |
| O5 | C21 | 1.370041 |
| O5 | C18 | 1.364129 |
| C6 | C9 | 1.509135 |
| C6 | C8 | 1.515039 |
| C6 | C7 | 1.503049 |
| C6 | C10 | 1.508516 |
| C7 | C11 | 1.467461 |
| C7 | H27 | 1.083925 |
| C7 | C8 | 1.514228 |
| C8 | H28 | 1.084438 |
| C8 | C12 | 1.478866 |
| C9 | H29 | 1.089454 |
| C9 | H30 | 1.091484 |
| C9 | H31 | 1.091672 |
| C10 | H33 | 1.091651 |
| C10 | H34 | 1.091872 |
| C10 | H32 | 1.087780 |
| C11 | C13 | 1.326920 |
| C11 | H35 | 1.083454 |
| C14 | C15 | 1.497787 |
| C14 | H37 | 1.092152 |
| C14 | H36 | 1.091752 |
| C15 | C16 | 1.390846 |
| C15 | C17 | 1.389574 |
| C16 | H38 | 1.084267 |
| C16 | C18 | 1.386904 |
| C17 | C19 | 1.387885 |
| C17 | H39 | 1.082877 |
| C18 | C20 | 1.391389 |
| C19 | C20 | 1.385886 |
| C19 | H40 | 1.082252 |
| C20 | H41 | 1.082461 |
| C21 | C22 | 1.389411 |
| C21 | C23 | 1.386094 |
| C22 | C24 | 1.386750 |
| C22 | H42 | 1.082942 |
| C23 | C25 | 1.388385 |
| C23 | H43 | 1.082764 |
| C24 | H44 | 1.082323 |
| C24 | C26 | 1.388852 |
| C25 | C26 | 1.387377 |
| C25 | H45 | 1.082207 |
| C26 | H46 | 1.082072 |
Solvation input
| CPCM Dielectric | -0.02584778Eh |
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 | -1958.45121592 | Eh |
| Nuclear Repulsion | 2354.48424465 | Eh |
| Electronic Energy | -4312.93546058 | Eh |
| One Electron Energy | -7362.41077266 | Eh |
| Two Electron Energy | 3049.47531208 | Eh |
| Potential Energy | -3911.02072140 | Eh |
| Kinetic Energy | 1952.56950548 | Eh |
| Virial Ratio | 2.00301229 | |
| Dispersion correction | -0.020418605 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.45548 | 16.53583 | 0.08035 |
| y | 26.91256 | -24.90648 | 2.00608 |
| z | 26.91238 | -26.21502 | 0.69737 |
| μ [Debye] | 5.40222 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45121592 | Eh |
| Final Single Point Energy | -1958.47163453 | |
| CPCM Dielectric | -0.02584778 | Eh |
| Nuclear Repulsion | 2354.48424465 | Eh |
| Dispersion correction | -0.020418605 | Eh |
Report data
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