GENERAL INFO
| Title: | Permethrin_trans_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461283 |
| 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 | 1.721405 |
| Cl2 | C13 | 1.724091 |
| O3 | C14 | 1.431162 |
| O3 | C12 | 1.332268 |
| O4 | C12 | 1.206924 |
| O5 | C21 | 1.368405 |
| O5 | C18 | 1.364577 |
| C6 | C7 | 1.499998 |
| C6 | C10 | 1.508899 |
| C6 | C8 | 1.514876 |
| C6 | C9 | 1.510482 |
| C7 | H27 | 1.083963 |
| C7 | C8 | 1.521353 |
| C7 | C11 | 1.465955 |
| C8 | H28 | 1.084142 |
| C8 | C12 | 1.477634 |
| C9 | H30 | 1.091636 |
| C9 | H29 | 1.091378 |
| C9 | H31 | 1.089437 |
| C10 | H33 | 1.091713 |
| C10 | H32 | 1.091580 |
| C10 | H34 | 1.087179 |
| C11 | H35 | 1.083439 |
| C11 | C13 | 1.327154 |
| C14 | C15 | 1.502748 |
| C14 | H37 | 1.090174 |
| C14 | H36 | 1.091826 |
| C15 | C16 | 1.391338 |
| C15 | C17 | 1.388684 |
| C16 | H38 | 1.083447 |
| C16 | C18 | 1.387681 |
| C17 | C19 | 1.387940 |
| C17 | H39 | 1.082882 |
| C18 | C20 | 1.389648 |
| C19 | C20 | 1.385091 |
| C19 | H40 | 1.082355 |
| C20 | H41 | 1.082822 |
| C21 | C23 | 1.387461 |
| C21 | C22 | 1.390289 |
| C22 | H42 | 1.082965 |
| C22 | C24 | 1.386944 |
| C23 | H43 | 1.082948 |
| C23 | C25 | 1.387858 |
| C24 | C26 | 1.388475 |
| C24 | H44 | 1.081702 |
| C25 | C26 | 1.387553 |
| C25 | H45 | 1.082351 |
| C26 | H46 | 1.082011 |
Solvation input
| CPCM Dielectric | -0.02551065Eh |
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 | -1958.44981935 | Eh |
| Nuclear Repulsion | 2613.78135839 | Eh |
| Electronic Energy | -4572.23117775 | Eh |
| One Electron Energy | -7881.39075348 | Eh |
| Two Electron Energy | 3309.15957573 | Eh |
| Potential Energy | -3911.01864988 | Eh |
| Kinetic Energy | 1952.56883053 | Eh |
| Virial Ratio | 2.00301192 | |
| Dispersion correction | -0.025147966 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.56333 | 14.72496 | 0.16163 |
| y | -16.89502 | 15.72029 | -1.17473 |
| z | 13.78477 | -12.23545 | 1.54932 |
| μ [Debye] | 4.95911 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44981935 | Eh |
| Final Single Point Energy | -1958.47496732 | |
| CPCM Dielectric | -0.02551065 | Eh |
| Nuclear Repulsion | 2613.78135839 | Eh |
| Dispersion correction | -0.025147966 | Eh |
Report data
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