GENERAL INFO
| Title: | Permethrin_trans_CONF298_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461338 |
| 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 | 1.721463 |
| Cl2 | C13 | 1.723552 |
| O3 | C12 | 1.330931 |
| O3 | C14 | 1.432830 |
| O4 | C12 | 1.207124 |
| O5 | C18 | 1.366940 |
| O5 | C21 | 1.367496 |
| C6 | C8 | 1.514877 |
| C6 | C9 | 1.510075 |
| C6 | C7 | 1.502725 |
| C6 | C10 | 1.508934 |
| C7 | C8 | 1.517078 |
| C7 | H27 | 1.083974 |
| C7 | C11 | 1.467348 |
| C8 | H28 | 1.084145 |
| C8 | C12 | 1.478176 |
| C9 | H30 | 1.089357 |
| C9 | H29 | 1.091619 |
| C9 | H31 | 1.091358 |
| C10 | H34 | 1.087225 |
| C10 | H32 | 1.091400 |
| C10 | H33 | 1.091894 |
| C11 | C13 | 1.327457 |
| C11 | H35 | 1.083447 |
| C14 | H37 | 1.089614 |
| C14 | C15 | 1.502778 |
| C14 | H36 | 1.090771 |
| C15 | C16 | 1.391549 |
| C15 | C17 | 1.389603 |
| C16 | H38 | 1.084260 |
| C16 | C18 | 1.387290 |
| C17 | C19 | 1.387900 |
| C17 | H39 | 1.082739 |
| C18 | C20 | 1.388925 |
| C19 | H40 | 1.082367 |
| C19 | C20 | 1.385400 |
| C20 | H41 | 1.082837 |
| C21 | C23 | 1.390430 |
| C21 | C22 | 1.388563 |
| C22 | H42 | 1.083111 |
| C22 | C24 | 1.387175 |
| C23 | C25 | 1.387575 |
| C23 | H43 | 1.082892 |
| C24 | H44 | 1.082513 |
| C24 | C26 | 1.388136 |
| C25 | C26 | 1.388289 |
| C25 | H45 | 1.082616 |
| C26 | H46 | 1.082073 |
Solvation input
| CPCM Dielectric | -0.02598287Eh |
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 | -1958.45028426 | Eh |
| Nuclear Repulsion | 2457.04438505 | Eh |
| Electronic Energy | -4415.49466931 | Eh |
| One Electron Energy | -7568.08959014 | Eh |
| Two Electron Energy | 3152.59492084 | Eh |
| Potential Energy | -3911.01381863 | Eh |
| Kinetic Energy | 1952.56353437 | Eh |
| Virial Ratio | 2.00301488 | |
| Dispersion correction | -0.021420222 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.04148 | 18.85650 | -0.18498 |
| y | -4.62045 | 4.17247 | -0.44798 |
| z | 27.00848 | -24.90407 | 2.10441 |
| μ [Debye] | 5.48901 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45028426 | Eh |
| Final Single Point Energy | -1958.47170448 | |
| CPCM Dielectric | -0.02598287 | Eh |
| Nuclear Repulsion | 2457.04438505 | Eh |
| Dispersion correction | -0.021420222 | Eh |
Report data
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