GENERAL INFO
| Title: | Permethrin_trans_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461374 |
| 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 | 1.720627 |
| Cl2 | C13 | 1.722344 |
| O3 | C14 | 1.422352 |
| O3 | C12 | 1.334738 |
| O4 | C12 | 1.206027 |
| O5 | C21 | 1.368314 |
| O5 | C18 | 1.366845 |
| C6 | C7 | 1.503962 |
| C6 | C9 | 1.508626 |
| C6 | C10 | 1.508255 |
| C6 | C8 | 1.515354 |
| C7 | H27 | 1.084967 |
| C7 | C11 | 1.471625 |
| C7 | C8 | 1.510678 |
| C8 | H28 | 1.084648 |
| C8 | C12 | 1.476881 |
| C9 | H30 | 1.089729 |
| C9 | H29 | 1.091684 |
| C9 | H31 | 1.091614 |
| C10 | H33 | 1.091461 |
| C10 | H32 | 1.087680 |
| C10 | H34 | 1.091816 |
| C11 | H35 | 1.083748 |
| C11 | C13 | 1.326046 |
| C14 | C15 | 1.505156 |
| C14 | H37 | 1.090627 |
| C14 | H36 | 1.092515 |
| C15 | C16 | 1.387629 |
| C15 | C17 | 1.392219 |
| C16 | C18 | 1.389387 |
| C16 | H38 | 1.083171 |
| C17 | H39 | 1.083495 |
| C17 | C19 | 1.385752 |
| C18 | C20 | 1.385802 |
| C19 | C20 | 1.387612 |
| C19 | H40 | 1.082389 |
| C20 | H41 | 1.082697 |
| C21 | C22 | 1.388086 |
| C21 | C23 | 1.390852 |
| C22 | H42 | 1.082985 |
| C22 | C24 | 1.387681 |
| C23 | H43 | 1.082857 |
| C23 | C25 | 1.387311 |
| C24 | C26 | 1.387767 |
| C24 | H44 | 1.082502 |
| C25 | H45 | 1.082307 |
| C25 | C26 | 1.388444 |
| C26 | H46 | 1.081900 |
Solvation input
| CPCM Dielectric | -0.02529597Eh |
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 | -1958.44975826 | Eh |
| Nuclear Repulsion | 2634.38091748 | Eh |
| Electronic Energy | -4592.83067574 | Eh |
| One Electron Energy | -7922.59465520 | Eh |
| Two Electron Energy | 3329.76397945 | Eh |
| Potential Energy | -3911.01712617 | Eh |
| Kinetic Energy | 1952.56736791 | Eh |
| Virial Ratio | 2.00301264 | |
| Dispersion correction | -0.026962357 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.09729 | 19.69889 | -0.39841 |
| y | -16.03505 | 14.48984 | -1.54521 |
| z | 1.58915 | -0.67348 | 0.91567 |
| μ [Debye] | 4.67639 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44975826 | Eh |
| Final Single Point Energy | -1958.47672062 | |
| CPCM Dielectric | -0.02529597 | Eh |
| Nuclear Repulsion | 2634.38091748 | Eh |
| Dispersion correction | -0.026962357 | Eh |
Report data
This HTML file
