GENERAL INFO
| Title: | Permethrin_trans_CONF176_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417874 |
| 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 | 1.723028 |
| Cl2 | C13 | 1.723842 |
| O3 | C12 | 1.325254 |
| O3 | C14 | 1.438713 |
| O4 | C12 | 1.208217 |
| O5 | C18 | 1.364904 |
| O5 | C21 | 1.367790 |
| C6 | C9 | 1.508669 |
| C6 | C7 | 1.509483 |
| C6 | C8 | 1.512595 |
| C6 | C10 | 1.509305 |
| C7 | C11 | 1.468937 |
| C7 | C8 | 1.508587 |
| C7 | H27 | 1.083879 |
| C8 | H28 | 1.085179 |
| C8 | C12 | 1.482954 |
| C9 | H29 | 1.091989 |
| C9 | H30 | 1.089606 |
| C9 | H31 | 1.091701 |
| C10 | H32 | 1.091942 |
| C10 | H34 | 1.089443 |
| C10 | H33 | 1.092392 |
| C11 | C13 | 1.327177 |
| C11 | H35 | 1.084076 |
| C14 | H37 | 1.089145 |
| C14 | C15 | 1.501154 |
| C14 | H36 | 1.089839 |
| C15 | C17 | 1.391134 |
| C15 | C16 | 1.392303 |
| C16 | C18 | 1.388154 |
| C16 | H38 | 1.083898 |
| C17 | H39 | 1.081989 |
| C17 | C19 | 1.387849 |
| C18 | C20 | 1.388859 |
| C19 | H40 | 1.082181 |
| C19 | C20 | 1.385631 |
| C20 | H41 | 1.082828 |
| C21 | C22 | 1.390125 |
| C21 | C23 | 1.387537 |
| C22 | C24 | 1.387497 |
| C22 | H42 | 1.082833 |
| C23 | H43 | 1.082947 |
| C23 | C25 | 1.387783 |
| C24 | C26 | 1.388562 |
| C24 | H44 | 1.082876 |
| C25 | H45 | 1.082300 |
| C25 | C26 | 1.388106 |
| C26 | H46 | 1.082137 |
Solvation input
| CPCM Dielectric | -0.02554602Eh |
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 | -1958.44720940 | Eh |
| Nuclear Repulsion | 2557.86732509 | Eh |
| Electronic Energy | -4516.31453449 | Eh |
| One Electron Energy | -7768.76126347 | Eh |
| Two Electron Energy | 3252.44672898 | Eh |
| Potential Energy | -3910.99976763 | Eh |
| Kinetic Energy | 1952.55255823 | Eh |
| Virial Ratio | 2.00301895 | |
| Dispersion correction | -0.025101523 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.84710 | 24.92119 | 0.07409 |
| y | 5.92507 | -5.60342 | 0.32166 |
| z | -13.97684 | 13.66204 | -0.31480 |
| μ [Debye] | 1.15938 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.4472094 | Eh |
| Final Single Point Energy | -1958.47231092 | |
| CPCM Dielectric | -0.02554602 | Eh |
| Nuclear Repulsion | 2557.86732509 | Eh |
| Dispersion correction | -0.025101523 | Eh |
Report data
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