GENERAL INFO
| Title: | Permethrin_trans_CONF138_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417892 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H20Cl2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C13 | 1.721390 |
| Cl2 | C13 | 1.723280 |
| O3 | C12 | 1.330273 |
| O3 | C14 | 1.436011 |
| O4 | C12 | 1.207555 |
| O5 | C21 | 1.367674 |
| O5 | C18 | 1.367093 |
| C6 | C7 | 1.503081 |
| C6 | C9 | 1.509667 |
| C6 | C10 | 1.509167 |
| C6 | C8 | 1.515669 |
| C7 | C11 | 1.468282 |
| C7 | H27 | 1.084235 |
| C7 | C8 | 1.515188 |
| C8 | H28 | 1.084304 |
| C8 | C12 | 1.477874 |
| C9 | H31 | 1.091801 |
| C9 | H30 | 1.091580 |
| C9 | H29 | 1.089418 |
| C10 | H33 | 1.087286 |
| C10 | H32 | 1.092059 |
| C10 | H34 | 1.091783 |
| C11 | C13 | 1.327191 |
| C11 | H35 | 1.083709 |
| C14 | C15 | 1.501863 |
| C14 | H37 | 1.090486 |
| C14 | H36 | 1.089354 |
| C15 | C17 | 1.390917 |
| C15 | C16 | 1.391399 |
| C16 | H38 | 1.084195 |
| C16 | C18 | 1.387690 |
| C17 | H39 | 1.082144 |
| C17 | C19 | 1.387555 |
| C18 | C20 | 1.387687 |
| C19 | H40 | 1.082163 |
| C19 | C20 | 1.386063 |
| C20 | H41 | 1.082877 |
| C21 | C22 | 1.388233 |
| C21 | C23 | 1.390258 |
| C22 | C24 | 1.387328 |
| C22 | H42 | 1.082843 |
| C23 | H43 | 1.082833 |
| C23 | C25 | 1.387488 |
| C24 | C26 | 1.388035 |
| C24 | H44 | 1.082423 |
| C25 | C26 | 1.388339 |
| C25 | H45 | 1.082498 |
| C26 | H46 | 1.081997 |
Solvation input
| CPCM Dielectric | -0.02453349Eh |
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 | -1958.44989841 | Eh |
| Nuclear Repulsion | 2411.65195632 | Eh |
| Electronic Energy | -4370.10185474 | Eh |
| One Electron Energy | -7476.97506710 | Eh |
| Two Electron Energy | 3106.87321237 | Eh |
| Potential Energy | -3911.01640734 | Eh |
| Kinetic Energy | 1952.56650893 | Eh |
| Virial Ratio | 2.00301316 | |
| Dispersion correction | -0.021570294 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.52577 | 22.63644 | 0.11067 |
| y | 26.42731 | -24.98353 | 1.44378 |
| z | 20.83908 | -20.09846 | 0.74061 |
| μ [Debye] | 4.13404 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44989841 | Eh |
| Final Single Point Energy | -1958.47146871 | |
| CPCM Dielectric | -0.02453349 | Eh |
| Nuclear Repulsion | 2411.65195632 | Eh |
| Dispersion correction | -0.021570294 | Eh |
Report data
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