GENERAL INFO
| Title: | Permethrin_trans_CONF98_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417775 |
| 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 | 1.722746 |
| Cl2 | C13 | 1.723731 |
| O3 | C12 | 1.324523 |
| O3 | C14 | 1.433729 |
| O4 | C12 | 1.208371 |
| O5 | C18 | 1.365046 |
| O5 | C21 | 1.370860 |
| C6 | C8 | 1.512420 |
| C6 | C10 | 1.509403 |
| C6 | C9 | 1.508943 |
| C6 | C7 | 1.507601 |
| C7 | C8 | 1.513310 |
| C7 | C11 | 1.467665 |
| C7 | H27 | 1.083480 |
| C8 | H28 | 1.084950 |
| C8 | C12 | 1.482251 |
| C9 | H29 | 1.089446 |
| C9 | H30 | 1.091518 |
| C9 | H31 | 1.091801 |
| C10 | H32 | 1.091355 |
| C10 | H33 | 1.091844 |
| C10 | H34 | 1.087725 |
| C11 | H35 | 1.083506 |
| C11 | C13 | 1.326764 |
| C14 | H36 | 1.093112 |
| C14 | H37 | 1.091665 |
| C14 | C15 | 1.499148 |
| C15 | C16 | 1.391772 |
| C15 | C17 | 1.388394 |
| C16 | C18 | 1.385866 |
| C16 | H38 | 1.083036 |
| C17 | H39 | 1.082801 |
| C17 | C19 | 1.389381 |
| C18 | C20 | 1.390115 |
| C19 | H40 | 1.082186 |
| C19 | C20 | 1.384630 |
| C20 | H41 | 1.082818 |
| C21 | C23 | 1.390330 |
| C21 | C22 | 1.386670 |
| C22 | H42 | 1.082841 |
| C22 | C24 | 1.388339 |
| C23 | H43 | 1.082985 |
| C23 | C25 | 1.386889 |
| C24 | C26 | 1.387605 |
| C24 | H44 | 1.082304 |
| C25 | H45 | 1.082263 |
| C25 | C26 | 1.389006 |
| C26 | H46 | 1.082050 |
Solvation input
| CPCM Dielectric | -0.02645929Eh |
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 | -1958.44838953 | Eh |
| Nuclear Repulsion | 2607.80771515 | Eh |
| Electronic Energy | -4566.25610469 | Eh |
| One Electron Energy | -7868.43706102 | Eh |
| Two Electron Energy | 3302.18095633 | Eh |
| Potential Energy | -3911.00957664 | Eh |
| Kinetic Energy | 1952.56118710 | Eh |
| Virial Ratio | 2.00301512 | |
| Dispersion correction | -0.026153713 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.33777 | 9.71813 | 0.38037 |
| y | -1.53401 | 1.71132 | 0.17731 |
| z | -26.99681 | 26.31991 | -0.67690 |
| μ [Debye] | 2.02438 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44838953 | Eh |
| Final Single Point Energy | -1958.47454325 | |
| CPCM Dielectric | -0.02645929 | Eh |
| Nuclear Repulsion | 2607.80771515 | Eh |
| Dispersion correction | -0.026153713 | Eh |
Report data
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