GENERAL INFO
| Title: | Permethrin_trans_CONF83_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461397 |
| 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 | 1.721305 |
| Cl2 | C13 | 1.723952 |
| O3 | C12 | 1.333884 |
| O3 | C14 | 1.427541 |
| O4 | C12 | 1.205885 |
| O5 | C21 | 1.366101 |
| O5 | C18 | 1.364379 |
| C6 | C7 | 1.505748 |
| C6 | C8 | 1.516017 |
| C6 | C10 | 1.509572 |
| C6 | C9 | 1.509140 |
| C7 | H27 | 1.084124 |
| C7 | C11 | 1.467877 |
| C7 | C8 | 1.510952 |
| C8 | C12 | 1.477847 |
| C8 | H28 | 1.084694 |
| C9 | H29 | 1.089376 |
| C9 | H30 | 1.091515 |
| C9 | H31 | 1.091696 |
| C10 | H33 | 1.091687 |
| C10 | H34 | 1.092017 |
| C10 | H32 | 1.088020 |
| C11 | C13 | 1.326891 |
| C11 | H35 | 1.083534 |
| C14 | C15 | 1.504404 |
| C14 | H36 | 1.090366 |
| C14 | H37 | 1.091943 |
| C15 | C16 | 1.389820 |
| C15 | C17 | 1.389546 |
| C16 | H38 | 1.083700 |
| C16 | C18 | 1.387058 |
| C17 | C19 | 1.387909 |
| C17 | H39 | 1.083041 |
| C18 | C20 | 1.389745 |
| C19 | H40 | 1.082314 |
| C19 | C20 | 1.387050 |
| C20 | H41 | 1.082459 |
| C21 | C22 | 1.389670 |
| C21 | C23 | 1.388555 |
| C22 | H42 | 1.082861 |
| C22 | C24 | 1.388020 |
| C23 | C25 | 1.386714 |
| C23 | H43 | 1.082971 |
| C24 | C26 | 1.388415 |
| C24 | H44 | 1.082395 |
| C25 | H45 | 1.082436 |
| C25 | C26 | 1.388029 |
| C26 | H46 | 1.081986 |
Solvation input
| CPCM Dielectric | -0.02620832Eh |
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 | -1958.44973135 | Eh |
| Nuclear Repulsion | 2459.16417471 | Eh |
| Electronic Energy | -4417.61390606 | Eh |
| One Electron Energy | -7572.19284743 | Eh |
| Two Electron Energy | 3154.57894138 | Eh |
| Potential Energy | -3911.01197354 | Eh |
| Kinetic Energy | 1952.56224219 | Eh |
| Virial Ratio | 2.00301526 | |
| Dispersion correction | -0.023040603 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.33155 | 18.67676 | -0.65479 |
| y | 39.16862 | -37.37368 | 1.79494 |
| z | 3.96100 | -4.71822 | -0.75722 |
| μ [Debye] | 5.22397 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44973135 | Eh |
| Final Single Point Energy | -1958.47277195 | |
| CPCM Dielectric | -0.02620832 | Eh |
| Nuclear Repulsion | 2459.16417471 | Eh |
| Dispersion correction | -0.023040603 | Eh |
Report data
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