GENERAL INFO
| Title: | Permethrin_trans_CONF223_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461320 |
| 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 | 1.721779 |
| Cl2 | C13 | 1.723171 |
| O3 | C14 | 1.428737 |
| O3 | C12 | 1.332347 |
| O4 | C12 | 1.206592 |
| O5 | C18 | 1.366158 |
| O5 | C21 | 1.368265 |
| C6 | C9 | 1.509950 |
| C6 | C7 | 1.501584 |
| C6 | C8 | 1.514384 |
| C6 | C10 | 1.508928 |
| C7 | C11 | 1.467535 |
| C7 | C8 | 1.517989 |
| C7 | H27 | 1.083990 |
| C8 | C12 | 1.477342 |
| C8 | H28 | 1.084388 |
| C9 | H30 | 1.091704 |
| C9 | H29 | 1.091429 |
| C9 | H31 | 1.089459 |
| C10 | H34 | 1.087356 |
| C10 | H32 | 1.091508 |
| C10 | H33 | 1.091860 |
| C11 | H35 | 1.083535 |
| C11 | C13 | 1.327157 |
| C14 | H36 | 1.091776 |
| C14 | C15 | 1.503406 |
| C14 | H37 | 1.090401 |
| C15 | C16 | 1.388291 |
| C15 | C17 | 1.392516 |
| C16 | C18 | 1.389955 |
| C16 | H38 | 1.083853 |
| C17 | H39 | 1.082841 |
| C17 | C19 | 1.385910 |
| C18 | C20 | 1.386543 |
| C19 | H40 | 1.082350 |
| C19 | C20 | 1.387354 |
| C20 | H41 | 1.082745 |
| C21 | C22 | 1.387503 |
| C21 | C23 | 1.390130 |
| C22 | H42 | 1.082911 |
| C22 | C24 | 1.387937 |
| C23 | H43 | 1.082955 |
| C23 | C25 | 1.387321 |
| C24 | C26 | 1.387841 |
| C24 | H44 | 1.082435 |
| C25 | H45 | 1.082415 |
| C25 | C26 | 1.388773 |
| C26 | H46 | 1.082028 |
Solvation input
| CPCM Dielectric | -0.02683143Eh |
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 | -1958.45020394 | Eh |
| Nuclear Repulsion | 2432.34136574 | Eh |
| Electronic Energy | -4390.79156968 | Eh |
| One Electron Energy | -7518.81056504 | Eh |
| Two Electron Energy | 3128.01899536 | Eh |
| Potential Energy | -3911.01869661 | Eh |
| Kinetic Energy | 1952.56849267 | Eh |
| Virial Ratio | 2.00301229 | |
| Dispersion correction | -0.021494832 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.37462 | 10.29178 | -1.08284 |
| y | 17.39145 | -18.07048 | -0.67903 |
| z | -29.54396 | 27.73970 | -1.80426 |
| μ [Debye] | 5.62017 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45020394 | Eh |
| Final Single Point Energy | -1958.47169877 | |
| CPCM Dielectric | -0.02683143 | Eh |
| Nuclear Repulsion | 2432.34136574 | Eh |
| Dispersion correction | -0.021494832 | Eh |
Report data
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