GENERAL INFO
| Title: | Permethrin_trans_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417787 |
| 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 | 1.720694 |
| Cl2 | C13 | 1.723520 |
| O3 | C14 | 1.420892 |
| O3 | C12 | 1.335351 |
| O4 | C12 | 1.206076 |
| O5 | C18 | 1.363774 |
| O5 | C21 | 1.371301 |
| C6 | C9 | 1.510173 |
| C6 | C7 | 1.501149 |
| C6 | C10 | 1.509153 |
| C6 | C8 | 1.513253 |
| C7 | H27 | 1.084118 |
| C7 | C11 | 1.467081 |
| C7 | C8 | 1.519896 |
| C8 | C12 | 1.476900 |
| C8 | H28 | 1.084111 |
| C9 | H30 | 1.089320 |
| C9 | H29 | 1.091539 |
| C9 | H31 | 1.091530 |
| C10 | H32 | 1.091711 |
| C10 | H33 | 1.087364 |
| C10 | H34 | 1.091546 |
| C11 | H35 | 1.083506 |
| C11 | C13 | 1.327217 |
| C14 | C15 | 1.506894 |
| C14 | H37 | 1.090448 |
| C14 | H36 | 1.092114 |
| C15 | C16 | 1.388328 |
| C15 | C17 | 1.392442 |
| C16 | C18 | 1.391129 |
| C16 | H38 | 1.081670 |
| C17 | H39 | 1.083687 |
| C17 | C19 | 1.385313 |
| C18 | C20 | 1.387252 |
| C19 | C20 | 1.386697 |
| C19 | H40 | 1.082420 |
| C20 | H41 | 1.082784 |
| C21 | C23 | 1.389586 |
| C21 | C22 | 1.386979 |
| C22 | H42 | 1.082924 |
| C22 | C24 | 1.388556 |
| C23 | H43 | 1.083666 |
| C23 | C25 | 1.387157 |
| C24 | C26 | 1.387551 |
| C24 | H44 | 1.082344 |
| C25 | C26 | 1.389755 |
| C25 | H45 | 1.082593 |
| C26 | H46 | 1.082062 |
Solvation input
| CPCM Dielectric | -0.02592834Eh |
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 | -1958.44991984 | Eh |
| Nuclear Repulsion | 2641.34078182 | Eh |
| Electronic Energy | -4599.79070166 | Eh |
| One Electron Energy | -7936.68323875 | Eh |
| Two Electron Energy | 3336.89253709 | Eh |
| Potential Energy | -3910.99896208 | Eh |
| Kinetic Energy | 1952.54904225 | Eh |
| Virial Ratio | 2.00302214 | |
| Dispersion correction | -0.026022984 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.11519 | 16.06503 | -0.05016 |
| y | -19.02232 | 17.68448 | -1.33785 |
| z | 10.41218 | -8.69143 | 1.72076 |
| μ [Debye] | 5.54167 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44991984 | Eh |
| Final Single Point Energy | -1958.47594282 | |
| CPCM Dielectric | -0.02592834 | Eh |
| Nuclear Repulsion | 2641.34078182 | Eh |
| Dispersion correction | -0.026022984 | Eh |
Report data
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