GENERAL INFO
| Title: | Permethrin_trans_CONF269_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/411032 |
| 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 | 1.719058 |
| Cl2 | C13 | 1.720802 |
| O3 | C14 | 1.430879 |
| O3 | C12 | 1.332588 |
| O4 | C12 | 1.207451 |
| O5 | C21 | 1.366370 |
| O5 | C18 | 1.364969 |
| C6 | C7 | 1.491946 |
| C6 | C9 | 1.508774 |
| C6 | C8 | 1.523616 |
| C6 | C10 | 1.508175 |
| C7 | H27 | 1.087497 |
| C7 | C11 | 1.479519 |
| C7 | C8 | 1.506443 |
| C8 | H28 | 1.084585 |
| C8 | C12 | 1.476075 |
| C9 | H31 | 1.091448 |
| C9 | H30 | 1.090645 |
| C9 | H29 | 1.092009 |
| C10 | H33 | 1.088249 |
| C10 | H34 | 1.091676 |
| C10 | H32 | 1.091884 |
| C11 | C13 | 1.324973 |
| C11 | H35 | 1.084279 |
| C14 | C15 | 1.503069 |
| C14 | H37 | 1.091808 |
| C14 | H36 | 1.090059 |
| C15 | C16 | 1.387959 |
| C15 | C17 | 1.392588 |
| C16 | H38 | 1.083491 |
| C16 | C18 | 1.389781 |
| C17 | H39 | 1.083034 |
| C17 | C19 | 1.385761 |
| C18 | C20 | 1.387014 |
| C19 | C20 | 1.387180 |
| C19 | H40 | 1.082315 |
| C20 | H41 | 1.082813 |
| C21 | C22 | 1.389082 |
| C21 | C23 | 1.390384 |
| C22 | H42 | 1.083032 |
| C22 | C24 | 1.386574 |
| C23 | H43 | 1.082929 |
| C23 | C25 | 1.388231 |
| C24 | H44 | 1.082496 |
| C24 | C26 | 1.388149 |
| C25 | H45 | 1.082454 |
| C25 | C26 | 1.388018 |
| C26 | H46 | 1.081983 |
Solvation input
| CPCM Dielectric | -0.02444522Eh |
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 | -1958.44763809 | Eh |
| Nuclear Repulsion | 2506.02808156 | Eh |
| Electronic Energy | -4464.47571965 | Eh |
| One Electron Energy | -7666.24732374 | Eh |
| Two Electron Energy | 3201.77160408 | Eh |
| Potential Energy | -3911.02340070 | Eh |
| Kinetic Energy | 1952.57576261 | Eh |
| Virial Ratio | 2.00300725 | |
| Dispersion correction | -0.023700722 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.23693 | 23.75020 | -0.48672 |
| y | 17.15895 | -17.97337 | -0.81443 |
| z | -16.17505 | 15.33524 | -0.83982 |
| μ [Debye] | 3.22065 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44763809 | Eh |
| Final Single Point Energy | -1958.47133881 | |
| CPCM Dielectric | -0.02444522 | Eh |
| Nuclear Repulsion | 2506.02808156 | Eh |
| Dispersion correction | -0.023700722 | Eh |
Report data
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