GENERAL INFO
| Title: | Permethrin_trans_CONF246_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461322 |
| 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 | 1.721858 |
| Cl2 | C13 | 1.723286 |
| O3 | C14 | 1.434148 |
| O3 | C12 | 1.330970 |
| O4 | C12 | 1.206952 |
| O5 | C21 | 1.368149 |
| O5 | C18 | 1.365841 |
| C6 | C7 | 1.501624 |
| C6 | C10 | 1.508568 |
| C6 | C8 | 1.514552 |
| C6 | C9 | 1.510051 |
| C7 | H27 | 1.083976 |
| C7 | C8 | 1.517199 |
| C7 | C11 | 1.466637 |
| C8 | H28 | 1.084053 |
| C8 | C12 | 1.478290 |
| C9 | H29 | 1.091798 |
| C9 | H31 | 1.091638 |
| C9 | H30 | 1.089537 |
| C10 | H34 | 1.091982 |
| C10 | H32 | 1.087896 |
| C10 | H33 | 1.091798 |
| C11 | C13 | 1.327236 |
| C11 | H35 | 1.083513 |
| C14 | C15 | 1.501949 |
| C14 | H37 | 1.089937 |
| C14 | H36 | 1.091336 |
| C15 | C16 | 1.392139 |
| C15 | C17 | 1.389417 |
| C16 | H38 | 1.084293 |
| C16 | C18 | 1.385992 |
| C17 | C19 | 1.388312 |
| C17 | H39 | 1.082783 |
| C18 | C20 | 1.391051 |
| C19 | C20 | 1.385672 |
| C19 | H40 | 1.082568 |
| C20 | H41 | 1.082552 |
| C21 | C22 | 1.387633 |
| C21 | C23 | 1.389980 |
| C22 | C24 | 1.387701 |
| C22 | H42 | 1.082970 |
| C23 | H43 | 1.082888 |
| C23 | C25 | 1.387082 |
| C24 | H44 | 1.082329 |
| C24 | C26 | 1.387929 |
| C25 | C26 | 1.388848 |
| C25 | H45 | 1.082629 |
| C26 | H46 | 1.082017 |
Solvation input
| CPCM Dielectric | -0.02535810Eh |
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 | -1958.45053153 | Eh |
| Nuclear Repulsion | 2454.82033520 | Eh |
| Electronic Energy | -4413.27086673 | Eh |
| One Electron Energy | -7563.67628858 | Eh |
| Two Electron Energy | 3150.40542185 | Eh |
| Potential Energy | -3911.01526370 | Eh |
| Kinetic Energy | 1952.56473217 | Eh |
| Virial Ratio | 2.00301439 | |
| Dispersion correction | -0.021303924 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.42300 | 22.02893 | -0.39407 |
| y | -7.72284 | 7.09006 | -0.63277 |
| z | 9.13864 | -8.24635 | 0.89228 |
| μ [Debye] | 2.95534 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45053153 | Eh |
| Final Single Point Energy | -1958.47183545 | |
| CPCM Dielectric | -0.0253581 | Eh |
| Nuclear Repulsion | 2454.8203352 | Eh |
| Dispersion correction | -0.021303924 | Eh |
Report data
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