GENERAL INFO
| Title: | Permethrin_trans_CONF470_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461355 |
| 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 | 1.721600 |
| Cl2 | C13 | 1.723404 |
| O3 | C12 | 1.329999 |
| O3 | C14 | 1.431044 |
| O4 | C12 | 1.207811 |
| O5 | C21 | 1.367357 |
| O5 | C18 | 1.364306 |
| C6 | C8 | 1.514863 |
| C6 | C9 | 1.510122 |
| C6 | C10 | 1.508509 |
| C6 | C7 | 1.501774 |
| C7 | H27 | 1.084263 |
| C7 | C11 | 1.467393 |
| C7 | C8 | 1.517772 |
| C8 | H28 | 1.084233 |
| C8 | C12 | 1.478188 |
| C9 | H29 | 1.089453 |
| C9 | H30 | 1.091551 |
| C9 | H31 | 1.091791 |
| C10 | H33 | 1.087317 |
| C10 | H34 | 1.091681 |
| C10 | H32 | 1.091800 |
| C11 | H35 | 1.083457 |
| C11 | C13 | 1.327317 |
| C14 | H36 | 1.093595 |
| C14 | H37 | 1.092773 |
| C14 | C15 | 1.500904 |
| C15 | C17 | 1.392662 |
| C15 | C16 | 1.389959 |
| C16 | C18 | 1.390784 |
| C16 | H38 | 1.083605 |
| C17 | H39 | 1.082313 |
| C17 | C19 | 1.385611 |
| C18 | C20 | 1.387080 |
| C19 | C20 | 1.386507 |
| C19 | H40 | 1.082245 |
| C20 | H41 | 1.082589 |
| C21 | C22 | 1.388195 |
| C21 | C23 | 1.389866 |
| C22 | C24 | 1.387183 |
| C22 | H42 | 1.082903 |
| C23 | H43 | 1.082808 |
| C23 | C25 | 1.387561 |
| C24 | C26 | 1.387927 |
| C24 | H44 | 1.082488 |
| C25 | C26 | 1.388547 |
| C25 | H45 | 1.082553 |
| C26 | H46 | 1.081976 |
Solvation input
| CPCM Dielectric | -0.02542758Eh |
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 | -1958.45031142 | Eh |
| Nuclear Repulsion | 2358.33269805 | Eh |
| Electronic Energy | -4316.78300947 | Eh |
| One Electron Energy | -7369.87643439 | Eh |
| Two Electron Energy | 3053.09342492 | Eh |
| Potential Energy | -3910.99943274 | Eh |
| Kinetic Energy | 1952.54912132 | Eh |
| Virial Ratio | 2.00302230 | |
| Dispersion correction | -0.020438492 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.88164 | -1.99380 | 0.88784 |
| y | 33.74194 | -32.35193 | 1.39000 |
| z | 21.73481 | -21.69560 | 0.03922 |
| μ [Debye] | 4.19351 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45031142 | Eh |
| Final Single Point Energy | -1958.47074991 | |
| CPCM Dielectric | -0.02542758 | Eh |
| Nuclear Repulsion | 2358.33269805 | Eh |
| Dispersion correction | -0.020438492 | Eh |
Report data
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