GENERAL INFO
| Title: | Permethrin_trans_CONF76_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461390 |
| 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 | 1.721728 |
| Cl2 | C13 | 1.723442 |
| O3 | C12 | 1.330997 |
| O3 | C14 | 1.436190 |
| O4 | C12 | 1.207557 |
| O5 | C18 | 1.367346 |
| O5 | C21 | 1.368758 |
| C6 | C8 | 1.513813 |
| C6 | C9 | 1.510226 |
| C6 | C10 | 1.509216 |
| C6 | C7 | 1.501156 |
| C7 | H27 | 1.084104 |
| C7 | C8 | 1.519812 |
| C7 | C11 | 1.466864 |
| C8 | H28 | 1.084211 |
| C8 | C12 | 1.478129 |
| C9 | H31 | 1.091376 |
| C9 | H29 | 1.091717 |
| C9 | H30 | 1.089430 |
| C10 | H32 | 1.091690 |
| C10 | H34 | 1.087169 |
| C10 | H33 | 1.092036 |
| C11 | H35 | 1.083481 |
| C11 | C13 | 1.327274 |
| C14 | H36 | 1.091100 |
| C14 | H37 | 1.089149 |
| C14 | C15 | 1.502276 |
| C15 | C16 | 1.387701 |
| C15 | C17 | 1.392610 |
| C16 | H38 | 1.083146 |
| C16 | C18 | 1.389165 |
| C17 | C19 | 1.385893 |
| C17 | H39 | 1.083388 |
| C18 | C20 | 1.386658 |
| C19 | H40 | 1.082321 |
| C19 | C20 | 1.387944 |
| C20 | H41 | 1.082895 |
| C21 | C23 | 1.390948 |
| C21 | C22 | 1.388655 |
| C22 | H42 | 1.083151 |
| C22 | C24 | 1.387340 |
| C23 | H43 | 1.082770 |
| C23 | C25 | 1.387785 |
| C24 | H44 | 1.082602 |
| C24 | C26 | 1.388296 |
| C25 | H45 | 1.082708 |
| C25 | C26 | 1.388467 |
| C26 | H46 | 1.082162 |
Solvation input
| CPCM Dielectric | -0.02487822Eh |
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 | -1958.44977753 | Eh |
| Nuclear Repulsion | 2531.26166508 | Eh |
| Electronic Energy | -4489.71144261 | Eh |
| One Electron Energy | -7716.79557223 | Eh |
| Two Electron Energy | 3227.08412961 | Eh |
| Potential Energy | -3911.00953692 | Eh |
| Kinetic Energy | 1952.55975938 | Eh |
| Virial Ratio | 2.00301656 | |
| Dispersion correction | -0.022739804 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.36144 | 11.92548 | -0.43596 |
| y | -1.09226 | -0.57368 | -1.66594 |
| z | -26.68512 | 25.83663 | -0.84848 |
| μ [Debye] | 4.87955 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44977753 | Eh |
| Final Single Point Energy | -1958.47251734 | |
| CPCM Dielectric | -0.02487822 | Eh |
| Nuclear Repulsion | 2531.26166508 | Eh |
| Dispersion correction | -0.022739804 | Eh |
Report data
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