GENERAL INFO
| Title: | Permethrin_trans_CONF86_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461399 |
| 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 | 1.720504 |
| Cl2 | C13 | 1.720124 |
| O3 | C12 | 1.332425 |
| O3 | C14 | 1.436112 |
| O4 | C12 | 1.207867 |
| O5 | C21 | 1.368384 |
| O5 | C18 | 1.366346 |
| C6 | C10 | 1.508598 |
| C6 | C8 | 1.518622 |
| C6 | C9 | 1.509548 |
| C6 | C7 | 1.487916 |
| C7 | H27 | 1.087503 |
| C7 | C8 | 1.520333 |
| C7 | C11 | 1.478092 |
| C8 | C12 | 1.474366 |
| C8 | H28 | 1.084169 |
| C9 | H29 | 1.091619 |
| C9 | H31 | 1.090595 |
| C9 | H30 | 1.091824 |
| C10 | H33 | 1.086829 |
| C10 | H32 | 1.091671 |
| C10 | H34 | 1.091553 |
| C11 | H35 | 1.084788 |
| C11 | C13 | 1.326654 |
| C14 | H36 | 1.090662 |
| C14 | H37 | 1.088745 |
| C14 | C15 | 1.502124 |
| C15 | C17 | 1.392537 |
| C15 | C16 | 1.387786 |
| C16 | H38 | 1.083101 |
| C16 | C18 | 1.389198 |
| C17 | H39 | 1.083289 |
| C17 | C19 | 1.385862 |
| C18 | C20 | 1.386950 |
| C19 | H40 | 1.082320 |
| C19 | C20 | 1.387898 |
| C20 | H41 | 1.083051 |
| C21 | C23 | 1.388518 |
| C21 | C22 | 1.391302 |
| C22 | H42 | 1.083598 |
| C22 | C24 | 1.387710 |
| C23 | C25 | 1.387802 |
| C23 | H43 | 1.083384 |
| C24 | C26 | 1.388946 |
| C24 | H44 | 1.082703 |
| C25 | C26 | 1.388357 |
| C25 | H45 | 1.082718 |
| C26 | H46 | 1.082261 |
Solvation input
| CPCM Dielectric | -0.02387819Eh |
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 | -1958.44625379 | Eh |
| Nuclear Repulsion | 2646.92405863 | Eh |
| Electronic Energy | -4605.37031242 | Eh |
| One Electron Energy | -7948.43888955 | Eh |
| Two Electron Energy | 3343.06857713 | Eh |
| Potential Energy | -3911.01622619 | Eh |
| Kinetic Energy | 1952.56997240 | Eh |
| Virial Ratio | 2.00300951 | |
| Dispersion correction | -0.026323827 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.67930 | -7.24303 | 0.43627 |
| y | -0.50649 | -0.93425 | -1.44074 |
| z | -26.72105 | 26.18093 | -0.54011 |
| μ [Debye] | 4.06511 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44625379 | Eh |
| Final Single Point Energy | -1958.47257762 | |
| CPCM Dielectric | -0.02387819 | Eh |
| Nuclear Repulsion | 2646.92405863 | Eh |
| Dispersion correction | -0.026323827 | Eh |
Report data
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