GENERAL INFO
| Title: | Permethrin_trans_CONF184_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417872 |
| 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 | 1.721558 |
| Cl2 | C13 | 1.723346 |
| O3 | C12 | 1.329594 |
| O3 | C14 | 1.437907 |
| O4 | C12 | 1.207553 |
| O5 | C21 | 1.367742 |
| O5 | C18 | 1.364535 |
| C6 | C8 | 1.516327 |
| C6 | C9 | 1.509878 |
| C6 | C7 | 1.503240 |
| C6 | C10 | 1.508742 |
| C7 | C8 | 1.514718 |
| C7 | H27 | 1.084147 |
| C7 | C11 | 1.468165 |
| C8 | H28 | 1.084482 |
| C8 | C12 | 1.479006 |
| C9 | H31 | 1.089341 |
| C9 | H30 | 1.091714 |
| C9 | H29 | 1.091509 |
| C10 | H34 | 1.087507 |
| C10 | H32 | 1.091705 |
| C10 | H33 | 1.092016 |
| C11 | H35 | 1.083710 |
| C11 | C13 | 1.327054 |
| C14 | H37 | 1.089305 |
| C14 | C15 | 1.502187 |
| C14 | H36 | 1.090518 |
| C15 | C16 | 1.392921 |
| C15 | C17 | 1.390521 |
| C16 | C18 | 1.388774 |
| C16 | H38 | 1.083803 |
| C17 | H39 | 1.081815 |
| C17 | C19 | 1.387519 |
| C18 | C20 | 1.389617 |
| C19 | H40 | 1.082260 |
| C19 | C20 | 1.384967 |
| C20 | H41 | 1.082866 |
| C21 | C23 | 1.387574 |
| C21 | C22 | 1.389852 |
| C22 | C24 | 1.387304 |
| C22 | H42 | 1.082925 |
| C23 | C25 | 1.387586 |
| C23 | H43 | 1.082955 |
| C24 | C26 | 1.388719 |
| C24 | H44 | 1.082445 |
| C25 | H45 | 1.082412 |
| C25 | C26 | 1.387710 |
| C26 | H46 | 1.082030 |
Solvation input
| CPCM Dielectric | -0.02481390Eh |
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 | -1958.44992038 | Eh |
| Nuclear Repulsion | 2446.30394118 | Eh |
| Electronic Energy | -4404.75386156 | Eh |
| One Electron Energy | -7546.30789215 | Eh |
| Two Electron Energy | 3141.55403059 | Eh |
| Potential Energy | -3911.00622492 | Eh |
| Kinetic Energy | 1952.55630454 | Eh |
| Virial Ratio | 2.00301841 | |
| Dispersion correction | -0.021341204 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.00224 | 18.18720 | 0.18496 |
| y | -1.75238 | 1.51114 | -0.24125 |
| z | 26.37503 | -24.43232 | 1.94271 |
| μ [Debye] | 4.99806 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44992038 | Eh |
| Final Single Point Energy | -1958.47126158 | |
| CPCM Dielectric | -0.0248139 | Eh |
| Nuclear Repulsion | 2446.30394118 | Eh |
| Dispersion correction | -0.021341204 | Eh |
Report data
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