GENERAL INFO
| Title: | Permethrin_trans_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417870 |
| 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 | 1.721062 |
| Cl2 | C13 | 1.723766 |
| O3 | C14 | 1.425797 |
| O3 | C12 | 1.330236 |
| O4 | C12 | 1.207985 |
| O5 | C18 | 1.366661 |
| O5 | C21 | 1.368415 |
| C6 | C8 | 1.514154 |
| C6 | C7 | 1.502355 |
| C6 | C10 | 1.509023 |
| C6 | C9 | 1.511047 |
| C7 | C8 | 1.523013 |
| C7 | H27 | 1.083605 |
| C7 | C11 | 1.467638 |
| C8 | H28 | 1.084231 |
| C8 | C12 | 1.478517 |
| C9 | H30 | 1.091723 |
| C9 | H29 | 1.091267 |
| C9 | H31 | 1.089255 |
| C10 | H32 | 1.091820 |
| C10 | H33 | 1.092636 |
| C10 | H34 | 1.086784 |
| C11 | C13 | 1.327336 |
| C11 | H35 | 1.083476 |
| C14 | C15 | 1.504616 |
| C14 | H37 | 1.090717 |
| C14 | H36 | 1.092463 |
| C15 | C16 | 1.387020 |
| C15 | C17 | 1.391653 |
| C16 | C18 | 1.388251 |
| C16 | H38 | 1.082597 |
| C17 | H39 | 1.083343 |
| C17 | C19 | 1.386356 |
| C18 | C20 | 1.386257 |
| C19 | C20 | 1.387444 |
| C19 | H40 | 1.082331 |
| C20 | H41 | 1.082630 |
| C21 | C23 | 1.391432 |
| C21 | C22 | 1.388014 |
| C22 | C24 | 1.387897 |
| C22 | H42 | 1.082883 |
| C23 | H43 | 1.082757 |
| C23 | C25 | 1.387110 |
| C24 | C26 | 1.387698 |
| C24 | H44 | 1.082439 |
| C25 | H45 | 1.082602 |
| C25 | C26 | 1.388976 |
| C26 | H46 | 1.082047 |
Solvation input
| CPCM Dielectric | -0.02629110Eh |
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 | -1958.44709833 | Eh |
| Nuclear Repulsion | 2577.92276976 | Eh |
| Electronic Energy | -4536.36986809 | Eh |
| One Electron Energy | -7809.06008572 | Eh |
| Two Electron Energy | 3272.69021763 | Eh |
| Potential Energy | -3911.00473313 | Eh |
| Kinetic Energy | 1952.55763481 | Eh |
| Virial Ratio | 2.00301628 | |
| Dispersion correction | -0.026896379 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.24142 | 16.37981 | 0.13839 |
| y | 26.26890 | -26.34636 | -0.07746 |
| z | 16.33745 | -15.51362 | 0.82383 |
| μ [Debye] | 2.13246 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44709833 | Eh |
| Final Single Point Energy | -1958.47399471 | |
| CPCM Dielectric | -0.0262911 | Eh |
| Nuclear Repulsion | 2577.92276976 | Eh |
| Dispersion correction | -0.026896379 | Eh |
Report data
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