GENERAL INFO
| Title: | Permethrin_trans_CONF170_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461304 |
| 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 | 1.720929 |
| Cl2 | C13 | 1.723680 |
| O3 | C12 | 1.330538 |
| O3 | C14 | 1.435158 |
| O4 | C12 | 1.207257 |
| O5 | C21 | 1.367063 |
| O5 | C18 | 1.365197 |
| C6 | C8 | 1.515155 |
| C6 | C7 | 1.502812 |
| C6 | C10 | 1.508807 |
| C6 | C9 | 1.509662 |
| C7 | C8 | 1.516266 |
| C7 | H27 | 1.084319 |
| C7 | C11 | 1.467789 |
| C8 | H28 | 1.084232 |
| C8 | C12 | 1.477500 |
| C9 | H31 | 1.091709 |
| C9 | H30 | 1.091565 |
| C9 | H29 | 1.089501 |
| C10 | H32 | 1.091693 |
| C10 | H34 | 1.087324 |
| C10 | H33 | 1.092051 |
| C11 | C13 | 1.326999 |
| C11 | H35 | 1.083514 |
| C14 | H36 | 1.089517 |
| C14 | C15 | 1.501709 |
| C14 | H37 | 1.090687 |
| C15 | C16 | 1.391296 |
| C15 | C17 | 1.389962 |
| C16 | H38 | 1.084314 |
| C16 | C18 | 1.386410 |
| C17 | H39 | 1.082396 |
| C17 | C19 | 1.388207 |
| C18 | C20 | 1.390700 |
| C19 | H40 | 1.082426 |
| C19 | C20 | 1.386277 |
| C20 | H41 | 1.082677 |
| C21 | C22 | 1.388301 |
| C21 | C23 | 1.389736 |
| C22 | H42 | 1.082951 |
| C22 | C24 | 1.387006 |
| C23 | C25 | 1.387884 |
| C23 | H43 | 1.082864 |
| C24 | C26 | 1.388129 |
| C24 | H44 | 1.082463 |
| C25 | H45 | 1.082554 |
| C25 | C26 | 1.388301 |
| C26 | H46 | 1.082072 |
Solvation input
| CPCM Dielectric | -0.02480323Eh |
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 | -1958.45014610 | Eh |
| Nuclear Repulsion | 2410.29672414 | Eh |
| Electronic Energy | -4368.74687024 | Eh |
| One Electron Energy | -7474.26362858 | Eh |
| Two Electron Energy | 3105.51675834 | Eh |
| Potential Energy | -3911.01380790 | Eh |
| Kinetic Energy | 1952.56366180 | Eh |
| Virial Ratio | 2.00301475 | |
| Dispersion correction | -0.021442316 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.78757 | 14.88858 | 0.10101 |
| y | 35.73102 | -34.15013 | 1.58089 |
| z | 18.54409 | -18.20497 | 0.33912 |
| μ [Debye] | 4.11772 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.4501461 | Eh |
| Final Single Point Energy | -1958.47158842 | |
| CPCM Dielectric | -0.02480323 | Eh |
| Nuclear Repulsion | 2410.29672414 | Eh |
| Dispersion correction | -0.021442316 | Eh |
Report data
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