GENERAL INFO
| Title: | Permethrin_trans_CONF507_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461363 |
| 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 | 1.721363 |
| Cl2 | C13 | 1.723398 |
| O3 | C12 | 1.328912 |
| O3 | C14 | 1.433784 |
| O4 | C12 | 1.207862 |
| O5 | C21 | 1.368355 |
| O5 | C18 | 1.364315 |
| C6 | C9 | 1.509475 |
| C6 | C10 | 1.508794 |
| C6 | C7 | 1.503668 |
| C6 | C8 | 1.513560 |
| C7 | H27 | 1.083915 |
| C7 | C8 | 1.515469 |
| C7 | C11 | 1.467468 |
| C8 | H28 | 1.084496 |
| C8 | C12 | 1.479881 |
| C9 | H31 | 1.089506 |
| C9 | H30 | 1.091651 |
| C9 | H29 | 1.091482 |
| C10 | H34 | 1.091529 |
| C10 | H33 | 1.087730 |
| C10 | H32 | 1.091940 |
| C11 | C13 | 1.327445 |
| C11 | H35 | 1.083594 |
| C14 | H36 | 1.092938 |
| C14 | C15 | 1.499018 |
| C14 | H37 | 1.091525 |
| C15 | C16 | 1.391365 |
| C15 | C17 | 1.389147 |
| C16 | C18 | 1.386677 |
| C16 | H38 | 1.084154 |
| C17 | H39 | 1.082874 |
| C17 | C19 | 1.388455 |
| C18 | C20 | 1.391430 |
| C19 | H40 | 1.082321 |
| C19 | C20 | 1.385565 |
| C20 | H41 | 1.082595 |
| C21 | C23 | 1.388096 |
| C21 | C22 | 1.389626 |
| C22 | C24 | 1.387667 |
| C22 | H42 | 1.082993 |
| C23 | C25 | 1.387412 |
| C23 | H43 | 1.082952 |
| C24 | H44 | 1.082424 |
| C24 | C26 | 1.388653 |
| C25 | H45 | 1.082460 |
| C25 | C26 | 1.387821 |
| C26 | H46 | 1.082109 |
Solvation input
| CPCM Dielectric | -0.02579912Eh |
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 | -1958.45084950 | Eh |
| Nuclear Repulsion | 2352.88711629 | Eh |
| Electronic Energy | -4311.33796579 | Eh |
| One Electron Energy | -7359.27166015 | Eh |
| Two Electron Energy | 3047.93369436 | Eh |
| Potential Energy | -3911.00290195 | Eh |
| Kinetic Energy | 1952.55205245 | Eh |
| Virial Ratio | 2.00302107 | |
| Dispersion correction | -0.020329250 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.61510 | 30.48554 | -1.12956 |
| y | 10.16048 | -9.44372 | 0.71676 |
| z | 22.20759 | -20.58138 | 1.62621 |
| μ [Debye] | 5.35241 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.4508495 | Eh |
| Final Single Point Energy | -1958.47117875 | |
| CPCM Dielectric | -0.02579912 | Eh |
| Nuclear Repulsion | 2352.88711629 | Eh |
| Dispersion correction | -0.020329250 | Eh |
Report data
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