GENERAL INFO
| Title: | Permethrin_trans_CONF134_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/411077 |
| 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 | 1.721598 |
| Cl2 | C13 | 1.723451 |
| O3 | C12 | 1.330525 |
| O3 | C14 | 1.431981 |
| O4 | C12 | 1.207391 |
| O5 | C18 | 1.364780 |
| O5 | C21 | 1.368477 |
| C6 | C7 | 1.502812 |
| C6 | C9 | 1.509881 |
| C6 | C8 | 1.516281 |
| C6 | C10 | 1.509030 |
| C7 | H27 | 1.083872 |
| C7 | C8 | 1.513668 |
| C7 | C11 | 1.466933 |
| C8 | H28 | 1.084501 |
| C8 | C12 | 1.477441 |
| C9 | H31 | 1.089270 |
| C9 | H29 | 1.091344 |
| C9 | H30 | 1.091698 |
| C10 | H32 | 1.087247 |
| C10 | H34 | 1.091533 |
| C10 | H33 | 1.091196 |
| C11 | C13 | 1.327006 |
| C11 | H35 | 1.083715 |
| C14 | H36 | 1.089767 |
| C14 | C15 | 1.502161 |
| C14 | H37 | 1.091403 |
| C15 | C16 | 1.388101 |
| C15 | C17 | 1.392620 |
| C16 | C18 | 1.390268 |
| C16 | H38 | 1.083413 |
| C17 | H39 | 1.083179 |
| C17 | C19 | 1.385695 |
| C18 | C20 | 1.387211 |
| C19 | C20 | 1.387381 |
| C19 | H40 | 1.082351 |
| C20 | H41 | 1.082818 |
| C21 | C23 | 1.390091 |
| C21 | C22 | 1.387688 |
| C22 | C24 | 1.388034 |
| C22 | H42 | 1.083072 |
| C23 | C25 | 1.387153 |
| C23 | H43 | 1.083360 |
| C24 | C26 | 1.387606 |
| C24 | H44 | 1.082875 |
| C25 | C26 | 1.389346 |
| C25 | H45 | 1.082481 |
| C26 | H46 | 1.082197 |
Solvation input
| CPCM Dielectric | -0.02595571Eh |
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 | -1958.45034777 | Eh |
| Nuclear Repulsion | 2434.27107827 | Eh |
| Electronic Energy | -4392.72142605 | Eh |
| One Electron Energy | -7522.61572899 | Eh |
| Two Electron Energy | 3129.89430295 | Eh |
| Potential Energy | -3911.02255691 | Eh |
| Kinetic Energy | 1952.57220913 | Eh |
| Virial Ratio | 2.00301046 | |
| Dispersion correction | -0.021913335 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.12763 | 32.61502 | -1.51261 |
| y | 14.73334 | -15.56274 | -0.82940 |
| z | -1.52112 | 2.02743 | 0.50631 |
| μ [Debye] | 4.56975 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45034777 | Eh |
| Final Single Point Energy | -1958.47226111 | |
| CPCM Dielectric | -0.02595571 | Eh |
| Nuclear Repulsion | 2434.27107827 | Eh |
| Dispersion correction | -0.021913335 | Eh |
Report data
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