GENERAL INFO
| Title: | Permethrin_trans_CONF108_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417900 |
| 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 | 1.721556 |
| Cl2 | C13 | 1.723630 |
| O3 | C12 | 1.329602 |
| O3 | C14 | 1.437243 |
| O4 | C12 | 1.207782 |
| O5 | C21 | 1.367403 |
| O5 | C18 | 1.363978 |
| C6 | C7 | 1.503667 |
| C6 | C10 | 1.509146 |
| C6 | C9 | 1.509017 |
| C6 | C8 | 1.515076 |
| C7 | H27 | 1.083849 |
| C7 | C8 | 1.513960 |
| C7 | C11 | 1.467797 |
| C8 | C12 | 1.478347 |
| C8 | H28 | 1.084618 |
| C9 | H31 | 1.091340 |
| C9 | H30 | 1.091120 |
| C9 | H29 | 1.089538 |
| C10 | H33 | 1.090945 |
| C10 | H34 | 1.087416 |
| C10 | H32 | 1.091173 |
| C11 | C13 | 1.326933 |
| C11 | H35 | 1.083657 |
| C14 | H37 | 1.089889 |
| C14 | C15 | 1.502146 |
| C14 | H36 | 1.088812 |
| C15 | C16 | 1.392902 |
| C15 | C17 | 1.390969 |
| C16 | H38 | 1.082295 |
| C16 | C18 | 1.388817 |
| C17 | H39 | 1.083025 |
| C17 | C19 | 1.387161 |
| C18 | C20 | 1.389516 |
| C19 | C20 | 1.384797 |
| C19 | H40 | 1.082384 |
| C20 | H41 | 1.082950 |
| C21 | C23 | 1.389343 |
| C21 | C22 | 1.387603 |
| C22 | H42 | 1.082876 |
| C22 | C24 | 1.387359 |
| C23 | H43 | 1.082684 |
| C23 | C25 | 1.387550 |
| C24 | H44 | 1.082298 |
| C24 | C26 | 1.387547 |
| C25 | H45 | 1.082042 |
| C25 | C26 | 1.388379 |
| C26 | H46 | 1.082131 |
Solvation input
| CPCM Dielectric | -0.02433847Eh |
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 | -1958.44956925 | Eh |
| Nuclear Repulsion | 2459.32809540 | Eh |
| Electronic Energy | -4417.77766465 | Eh |
| One Electron Energy | -7572.67745611 | Eh |
| Two Electron Energy | 3154.89979146 | Eh |
| Potential Energy | -3911.02089365 | Eh |
| Kinetic Energy | 1952.57132440 | Eh |
| Virial Ratio | 2.00301051 | |
| Dispersion correction | -0.021855457 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.47002 | 27.08785 | -1.38217 |
| y | 20.84137 | -21.29354 | -0.45217 |
| z | -8.93589 | 8.43808 | -0.49781 |
| μ [Debye] | 3.90699 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44956925 | Eh |
| Final Single Point Energy | -1958.47142471 | |
| CPCM Dielectric | -0.02433847 | Eh |
| Nuclear Repulsion | 2459.3280954 | Eh |
| Dispersion correction | -0.021855457 | Eh |
Report data
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