GENERAL INFO
| Title: | Permethrin_trans_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417873 |
| 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 | 1.721814 |
| Cl2 | C13 | 1.723175 |
| O3 | C14 | 1.420850 |
| O3 | C12 | 1.334905 |
| O4 | C12 | 1.205889 |
| O5 | C21 | 1.369314 |
| O5 | C18 | 1.363639 |
| C6 | C7 | 1.503331 |
| C6 | C10 | 1.508418 |
| C6 | C8 | 1.515965 |
| C6 | C9 | 1.509366 |
| C7 | H27 | 1.084305 |
| C7 | C11 | 1.467489 |
| C7 | C8 | 1.513311 |
| C8 | H28 | 1.084449 |
| C8 | C12 | 1.476796 |
| C9 | H31 | 1.092161 |
| C9 | H29 | 1.089598 |
| C9 | H30 | 1.092225 |
| C10 | H34 | 1.087797 |
| C10 | H32 | 1.092051 |
| C10 | H33 | 1.092345 |
| C11 | C13 | 1.327235 |
| C11 | H35 | 1.083901 |
| C14 | C15 | 1.506320 |
| C14 | H37 | 1.092370 |
| C14 | H36 | 1.090826 |
| C15 | C16 | 1.389244 |
| C15 | C17 | 1.392234 |
| C16 | H38 | 1.082329 |
| C16 | C18 | 1.391826 |
| C17 | C19 | 1.385464 |
| C17 | H39 | 1.083618 |
| C18 | C20 | 1.388066 |
| C19 | H40 | 1.082645 |
| C19 | C20 | 1.386217 |
| C20 | H41 | 1.082837 |
| C21 | C23 | 1.387560 |
| C21 | C22 | 1.390021 |
| C22 | C24 | 1.387111 |
| C22 | H42 | 1.083393 |
| C23 | H43 | 1.083400 |
| C23 | C25 | 1.388275 |
| C24 | H44 | 1.082868 |
| C24 | C26 | 1.389775 |
| C25 | C26 | 1.388134 |
| C25 | H45 | 1.082994 |
| C26 | H46 | 1.082079 |
Solvation input
| CPCM Dielectric | -0.02598739Eh |
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 | -1958.44958000 | Eh |
| Nuclear Repulsion | 2545.64179866 | Eh |
| Electronic Energy | -4504.09137866 | Eh |
| One Electron Energy | -7744.71021742 | Eh |
| Two Electron Energy | 3240.61883877 | Eh |
| Potential Energy | -3910.99129094 | Eh |
| Kinetic Energy | 1952.54171094 | Eh |
| Virial Ratio | 2.00302573 | |
| Dispersion correction | -0.025486693 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.68506 | 19.73136 | 0.04630 |
| y | 30.99175 | -29.48976 | 1.50200 |
| z | 4.05592 | -5.15389 | -1.09797 |
| μ [Debye] | 4.73052 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44958 | Eh |
| Final Single Point Energy | -1958.47506669 | |
| CPCM Dielectric | -0.02598739 | Eh |
| Nuclear Repulsion | 2545.64179866 | Eh |
| Dispersion correction | -0.025486693 | Eh |
Report data
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