GENERAL INFO
| Title: | Permethrin_trans_CONF255_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/411037 |
| 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 | 1.721579 |
| Cl2 | C13 | 1.722927 |
| O3 | C14 | 1.434872 |
| O3 | C12 | 1.330437 |
| O4 | C12 | 1.207399 |
| O5 | C21 | 1.367966 |
| O5 | C18 | 1.364256 |
| C6 | C8 | 1.514354 |
| C6 | C9 | 1.509867 |
| C6 | C10 | 1.508889 |
| C6 | C7 | 1.501594 |
| C7 | H27 | 1.084014 |
| C7 | C8 | 1.518018 |
| C7 | C11 | 1.467002 |
| C8 | H28 | 1.084251 |
| C8 | C12 | 1.477565 |
| C9 | H29 | 1.091797 |
| C9 | H31 | 1.091535 |
| C9 | H30 | 1.089545 |
| C10 | H32 | 1.091782 |
| C10 | H33 | 1.091986 |
| C10 | H34 | 1.087457 |
| C11 | C13 | 1.326979 |
| C11 | H35 | 1.083654 |
| C14 | H36 | 1.091290 |
| C14 | H37 | 1.089588 |
| C14 | C15 | 1.502352 |
| C15 | C16 | 1.389659 |
| C15 | C17 | 1.392167 |
| C16 | H38 | 1.082858 |
| C16 | C18 | 1.389739 |
| C17 | C19 | 1.386142 |
| C17 | H39 | 1.083271 |
| C18 | C20 | 1.388120 |
| C19 | C20 | 1.386602 |
| C19 | H40 | 1.082301 |
| C20 | H41 | 1.082868 |
| C21 | C23 | 1.387458 |
| C21 | C22 | 1.389850 |
| C22 | H42 | 1.082882 |
| C22 | C24 | 1.387296 |
| C23 | C25 | 1.387433 |
| C23 | H43 | 1.082922 |
| C24 | C26 | 1.388520 |
| C24 | H44 | 1.082561 |
| C25 | H45 | 1.082421 |
| C25 | C26 | 1.387743 |
| C26 | H46 | 1.082008 |
Solvation input
| CPCM Dielectric | -0.02549211Eh |
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 | -1958.44966687 | Eh |
| Nuclear Repulsion | 2460.32527542 | Eh |
| Electronic Energy | -4418.77494229 | Eh |
| One Electron Energy | -7574.97620325 | Eh |
| Two Electron Energy | 3156.20126096 | Eh |
| Potential Energy | -3911.02084011 | Eh |
| Kinetic Energy | 1952.57117324 | Eh |
| Virial Ratio | 2.00301064 | |
| Dispersion correction | -0.021426886 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.25583 | 18.05804 | -1.19780 |
| y | 4.85064 | -6.04092 | -1.19028 |
| z | -27.46418 | 26.31440 | -1.14978 |
| μ [Debye] | 5.19266 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44966687 | Eh |
| Final Single Point Energy | -1958.47109375 | |
| CPCM Dielectric | -0.02549211 | Eh |
| Nuclear Repulsion | 2460.32527542 | Eh |
| Dispersion correction | -0.021426886 | Eh |
Report data
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