GENERAL INFO
| Title: | Permethrin_trans_CONF27_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461332 |
| 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 | 1.719628 |
| Cl2 | C13 | 1.723296 |
| O3 | C14 | 1.424040 |
| O3 | C12 | 1.335430 |
| O4 | C12 | 1.206569 |
| O5 | C21 | 1.363567 |
| O5 | C18 | 1.370547 |
| C6 | C8 | 1.510336 |
| C6 | C10 | 1.509724 |
| C6 | C9 | 1.510997 |
| C6 | C7 | 1.496147 |
| C7 | C8 | 1.529851 |
| C7 | C11 | 1.469003 |
| C7 | H27 | 1.084717 |
| C8 | C12 | 1.475802 |
| C8 | H28 | 1.083960 |
| C9 | H31 | 1.091656 |
| C9 | H29 | 1.089854 |
| C9 | H30 | 1.091388 |
| C10 | H33 | 1.091696 |
| C10 | H32 | 1.086726 |
| C10 | H34 | 1.091497 |
| C11 | C13 | 1.327676 |
| C11 | H35 | 1.083518 |
| C14 | C15 | 1.504998 |
| C14 | H37 | 1.090906 |
| C14 | H36 | 1.092252 |
| C15 | C16 | 1.391248 |
| C15 | C17 | 1.390104 |
| C16 | C18 | 1.385288 |
| C16 | H38 | 1.083610 |
| C17 | H39 | 1.083407 |
| C17 | C19 | 1.387698 |
| C18 | C20 | 1.387722 |
| C19 | C20 | 1.385861 |
| C19 | H40 | 1.082252 |
| C20 | H41 | 1.082943 |
| C21 | C22 | 1.390751 |
| C21 | C23 | 1.390066 |
| C22 | H42 | 1.083103 |
| C22 | C24 | 1.385245 |
| C23 | H43 | 1.082222 |
| C23 | C25 | 1.389487 |
| C24 | H44 | 1.082558 |
| C24 | C26 | 1.389391 |
| C25 | H45 | 1.082617 |
| C25 | C26 | 1.386776 |
| C26 | H46 | 1.082001 |
Solvation input
| CPCM Dielectric | -0.02625095Eh |
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 | -1958.44809502 | Eh |
| Nuclear Repulsion | 2642.94259089 | Eh |
| Electronic Energy | -4601.39068591 | Eh |
| One Electron Energy | -7940.50595082 | Eh |
| Two Electron Energy | 3339.11526490 | Eh |
| Potential Energy | -3911.01335062 | Eh |
| Kinetic Energy | 1952.56525561 | Eh |
| Virial Ratio | 2.00301288 | |
| Dispersion correction | -0.025351994 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.53276 | 11.21690 | -0.31586 |
| y | -14.68773 | 13.35443 | -1.33330 |
| z | -14.30677 | 14.27724 | -0.02954 |
| μ [Debye] | 3.48360 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44809502 | Eh |
| Final Single Point Energy | -1958.47344701 | |
| CPCM Dielectric | -0.02625095 | Eh |
| Nuclear Repulsion | 2642.94259089 | Eh |
| Dispersion correction | -0.025351994 | Eh |
Report data
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