GENERAL INFO
| Title: | Permethrin_trans_CONF188_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/411054 |
| 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 | 1.721910 |
| Cl2 | C13 | 1.723725 |
| O3 | C14 | 1.423983 |
| O3 | C12 | 1.333409 |
| O4 | C12 | 1.206211 |
| O5 | C21 | 1.367809 |
| O5 | C18 | 1.365896 |
| C6 | C10 | 1.508759 |
| C6 | C7 | 1.503545 |
| C6 | C9 | 1.509370 |
| C6 | C8 | 1.516628 |
| C7 | C11 | 1.468080 |
| C7 | C8 | 1.513712 |
| C7 | H27 | 1.084105 |
| C8 | H28 | 1.084467 |
| C8 | C12 | 1.476730 |
| C9 | H30 | 1.091461 |
| C9 | H31 | 1.091733 |
| C9 | H29 | 1.089205 |
| C10 | H32 | 1.091559 |
| C10 | H33 | 1.091931 |
| C10 | H34 | 1.087393 |
| C11 | C13 | 1.326832 |
| C11 | H35 | 1.083683 |
| C14 | H37 | 1.092213 |
| C14 | C15 | 1.505046 |
| C14 | H36 | 1.090812 |
| C15 | C17 | 1.390601 |
| C15 | C16 | 1.389974 |
| C16 | H38 | 1.084436 |
| C16 | C18 | 1.386715 |
| C17 | C19 | 1.388146 |
| C17 | H39 | 1.082295 |
| C18 | C20 | 1.389739 |
| C19 | C20 | 1.385622 |
| C19 | H40 | 1.082424 |
| C20 | H41 | 1.082481 |
| C21 | C22 | 1.390202 |
| C21 | C23 | 1.388029 |
| C22 | H42 | 1.082830 |
| C22 | C24 | 1.387384 |
| C23 | H43 | 1.082931 |
| C23 | C25 | 1.387542 |
| C24 | C26 | 1.388589 |
| C24 | H44 | 1.082478 |
| C25 | C26 | 1.387862 |
| C25 | H45 | 1.082450 |
| C26 | H46 | 1.082075 |
Solvation input
| CPCM Dielectric | -0.02699698Eh |
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 | -1958.45013468 | Eh |
| Nuclear Repulsion | 2384.16069529 | Eh |
| Electronic Energy | -4342.61082997 | Eh |
| One Electron Energy | -7422.02528752 | Eh |
| Two Electron Energy | 3079.41445755 | Eh |
| Potential Energy | -3911.00865174 | Eh |
| Kinetic Energy | 1952.55851706 | Eh |
| Virial Ratio | 2.00301738 | |
| Dispersion correction | -0.021968894 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.73552 | 33.51775 | -2.21776 |
| y | 26.38033 | -26.73285 | -0.35252 |
| z | -4.90603 | 4.53941 | -0.36662 |
| μ [Debye] | 5.78345 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45013468 | Eh |
| Final Single Point Energy | -1958.47210358 | |
| CPCM Dielectric | -0.02699698 | Eh |
| Nuclear Repulsion | 2384.16069529 | Eh |
| Dispersion correction | -0.021968894 | Eh |
Report data
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