GENERAL INFO
| Title: | Permethrin_trans_CONF21_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417865 |
| 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 | 1.719083 |
| Cl2 | C13 | 1.720088 |
| O3 | C12 | 1.326277 |
| O3 | C14 | 1.427902 |
| O4 | C12 | 1.208809 |
| O5 | C21 | 1.371473 |
| O5 | C18 | 1.366091 |
| C6 | C7 | 1.490881 |
| C6 | C8 | 1.521282 |
| C6 | C10 | 1.509477 |
| C6 | C9 | 1.509357 |
| C7 | C11 | 1.477354 |
| C7 | C8 | 1.516532 |
| C7 | H27 | 1.086201 |
| C8 | H28 | 1.084294 |
| C8 | C12 | 1.478928 |
| C9 | H31 | 1.091449 |
| C9 | H29 | 1.092078 |
| C9 | H30 | 1.090399 |
| C10 | H33 | 1.091501 |
| C10 | H32 | 1.087512 |
| C10 | H34 | 1.091472 |
| C11 | C13 | 1.325710 |
| C11 | H35 | 1.083973 |
| C14 | H36 | 1.092243 |
| C14 | H37 | 1.092988 |
| C14 | C15 | 1.501751 |
| C15 | C17 | 1.389596 |
| C15 | C16 | 1.390846 |
| C16 | H38 | 1.082510 |
| C16 | C18 | 1.386942 |
| C17 | H39 | 1.082942 |
| C17 | C19 | 1.388736 |
| C18 | C20 | 1.388928 |
| C19 | C20 | 1.385679 |
| C19 | H40 | 1.082224 |
| C20 | H41 | 1.082781 |
| C21 | C23 | 1.386371 |
| C21 | C22 | 1.390590 |
| C22 | H42 | 1.082951 |
| C22 | C24 | 1.386706 |
| C23 | C25 | 1.388377 |
| C23 | H43 | 1.082906 |
| C24 | H44 | 1.082628 |
| C24 | C26 | 1.388783 |
| C25 | H45 | 1.082220 |
| C25 | C26 | 1.387139 |
| C26 | H46 | 1.081956 |
Solvation input
| CPCM Dielectric | -0.02531613Eh |
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 | -1958.44607955 | Eh |
| Nuclear Repulsion | 2701.60051149 | Eh |
| Electronic Energy | -4660.04659104 | Eh |
| One Electron Energy | -8056.47599122 | Eh |
| Two Electron Energy | 3396.42940018 | Eh |
| Potential Energy | -3911.00997670 | Eh |
| Kinetic Energy | 1952.56389716 | Eh |
| Virial Ratio | 2.00301254 | |
| Dispersion correction | -0.029138190 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.45438 | 10.85458 | 0.40020 |
| y | -13.78659 | 13.50966 | -0.27693 |
| z | -21.50678 | 19.88931 | -1.61748 |
| μ [Debye] | 4.29337 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44607955 | Eh |
| Final Single Point Energy | -1958.47521774 | |
| CPCM Dielectric | -0.02531613 | Eh |
| Nuclear Repulsion | 2701.60051149 | Eh |
| Dispersion correction | -0.029138190 | Eh |
Report data
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