GENERAL INFO
| Title: | Permethrin_trans_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461276 |
| 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 | 1.722130 |
| Cl2 | C13 | 1.721720 |
| O3 | C14 | 1.423776 |
| O3 | C12 | 1.331034 |
| O4 | C12 | 1.207655 |
| O5 | C18 | 1.366514 |
| O5 | C21 | 1.367138 |
| C6 | C7 | 1.500602 |
| C6 | C10 | 1.509161 |
| C6 | C8 | 1.514659 |
| C6 | C9 | 1.510357 |
| C7 | H27 | 1.083192 |
| C7 | C8 | 1.521649 |
| C7 | C11 | 1.468345 |
| C8 | H28 | 1.084223 |
| C8 | C12 | 1.478047 |
| C9 | H30 | 1.091846 |
| C9 | H29 | 1.091498 |
| C9 | H31 | 1.089403 |
| C10 | H32 | 1.091765 |
| C10 | H34 | 1.087536 |
| C10 | H33 | 1.091809 |
| C11 | H35 | 1.083511 |
| C11 | C13 | 1.328007 |
| C14 | C15 | 1.505452 |
| C14 | H36 | 1.090779 |
| C14 | H37 | 1.092087 |
| C15 | C17 | 1.391791 |
| C15 | C16 | 1.387905 |
| C16 | H38 | 1.082868 |
| C16 | C18 | 1.388301 |
| C17 | H39 | 1.083360 |
| C17 | C19 | 1.386006 |
| C18 | C20 | 1.385545 |
| C19 | C20 | 1.387820 |
| C19 | H40 | 1.082134 |
| C20 | H41 | 1.082475 |
| C21 | C23 | 1.389332 |
| C21 | C22 | 1.390489 |
| C22 | H42 | 1.082299 |
| C22 | C24 | 1.389038 |
| C23 | C25 | 1.385844 |
| C23 | H43 | 1.082703 |
| C24 | C26 | 1.386975 |
| C24 | H44 | 1.082713 |
| C25 | C26 | 1.388331 |
| C25 | H45 | 1.082115 |
| C26 | H46 | 1.081636 |
Solvation input
| CPCM Dielectric | -0.02652265Eh |
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 | -1958.44715500 | Eh |
| Nuclear Repulsion | 2714.89062067 | Eh |
| Electronic Energy | -4673.33777567 | Eh |
| One Electron Energy | -8083.80668673 | Eh |
| Two Electron Energy | 3410.46891107 | Eh |
| Potential Energy | -3911.01024217 | Eh |
| Kinetic Energy | 1952.56308716 | Eh |
| Virial Ratio | 2.00301351 | |
| Dispersion correction | -0.029150258 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.29650 | 11.61604 | 0.31954 |
| y | -20.61525 | 19.02394 | -1.59131 |
| z | 10.39639 | -10.72403 | -0.32764 |
| μ [Debye] | 4.20874 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.447155 | Eh |
| Final Single Point Energy | -1958.47630526 | |
| CPCM Dielectric | -0.02652265 | Eh |
| Nuclear Repulsion | 2714.89062067 | Eh |
| Dispersion correction | -0.029150258 | Eh |
Report data
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