GENERAL INFO
| Title: | Permethrin_trans_CONF101_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417902 |
| 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 | 1.721626 |
| Cl2 | C13 | 1.723430 |
| O3 | C14 | 1.427754 |
| O3 | C12 | 1.332670 |
| O4 | C12 | 1.206294 |
| O5 | C18 | 1.366056 |
| O5 | C21 | 1.367501 |
| C6 | C8 | 1.515609 |
| C6 | C7 | 1.504254 |
| C6 | C10 | 1.509103 |
| C6 | C9 | 1.509047 |
| C7 | C8 | 1.512040 |
| C7 | H27 | 1.084067 |
| C7 | C11 | 1.467115 |
| C8 | C12 | 1.477219 |
| C8 | H28 | 1.084470 |
| C9 | H29 | 1.091905 |
| C9 | H31 | 1.091760 |
| C9 | H30 | 1.089434 |
| C10 | H33 | 1.088033 |
| C10 | H34 | 1.091847 |
| C10 | H32 | 1.092449 |
| C11 | C13 | 1.327002 |
| C11 | H35 | 1.083673 |
| C14 | H36 | 1.090464 |
| C14 | H37 | 1.091842 |
| C14 | C15 | 1.503588 |
| C15 | C16 | 1.391861 |
| C15 | C17 | 1.389181 |
| C16 | C18 | 1.388198 |
| C16 | H38 | 1.083712 |
| C17 | C19 | 1.387729 |
| C17 | H39 | 1.082921 |
| C18 | C20 | 1.388937 |
| C19 | C20 | 1.385308 |
| C19 | H40 | 1.082284 |
| C20 | H41 | 1.082836 |
| C21 | C22 | 1.388519 |
| C21 | C23 | 1.390215 |
| C22 | H42 | 1.082940 |
| C22 | C24 | 1.387578 |
| C23 | H43 | 1.082777 |
| C23 | C25 | 1.387575 |
| C24 | H44 | 1.082461 |
| C24 | C26 | 1.388158 |
| C25 | H45 | 1.082499 |
| C25 | C26 | 1.388706 |
| C26 | H46 | 1.082011 |
Solvation input
| CPCM Dielectric | -0.02637368Eh |
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 | -1958.45030463 | Eh |
| Nuclear Repulsion | 2489.93503737 | Eh |
| Electronic Energy | -4448.38534200 | Eh |
| One Electron Energy | -7633.55870413 | Eh |
| Two Electron Energy | 3185.17336213 | Eh |
| Potential Energy | -3911.01385839 | Eh |
| Kinetic Energy | 1952.56355377 | Eh |
| Virial Ratio | 2.00301488 | |
| Dispersion correction | -0.022993662 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.21754 | 17.45489 | 0.23735 |
| y | 33.81885 | -31.82050 | 1.99835 |
| z | 13.68035 | -13.86274 | -0.18239 |
| μ [Debye] | 5.13606 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45030463 | Eh |
| Final Single Point Energy | -1958.47329829 | |
| CPCM Dielectric | -0.02637368 | Eh |
| Nuclear Repulsion | 2489.93503737 | Eh |
| Dispersion correction | -0.022993662 | Eh |
Report data
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