GENERAL INFO
| Title: | Permethrin_trans_CONF99_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461406 |
| 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 | 1.721720 |
| Cl2 | C13 | 1.723809 |
| O3 | C14 | 1.436060 |
| O3 | C12 | 1.329459 |
| O4 | C12 | 1.207673 |
| O5 | C18 | 1.363960 |
| O5 | C21 | 1.368474 |
| C6 | C10 | 1.509004 |
| C6 | C9 | 1.509599 |
| C6 | C7 | 1.504429 |
| C6 | C8 | 1.515030 |
| C7 | C11 | 1.467513 |
| C7 | C8 | 1.513337 |
| C7 | H27 | 1.084131 |
| C8 | H28 | 1.084380 |
| C8 | C12 | 1.478179 |
| C9 | H29 | 1.091519 |
| C9 | H30 | 1.091803 |
| C9 | H31 | 1.089376 |
| C10 | H32 | 1.087910 |
| C10 | H33 | 1.091726 |
| C10 | H34 | 1.092153 |
| C11 | C13 | 1.327068 |
| C11 | H35 | 1.083661 |
| C14 | H37 | 1.090157 |
| C14 | C15 | 1.502387 |
| C14 | H36 | 1.089210 |
| C15 | C16 | 1.393688 |
| C15 | C17 | 1.390071 |
| C16 | H38 | 1.082584 |
| C16 | C18 | 1.388426 |
| C17 | H39 | 1.083015 |
| C17 | C19 | 1.388013 |
| C18 | C20 | 1.390188 |
| C19 | H40 | 1.082265 |
| C19 | C20 | 1.384128 |
| C20 | H41 | 1.082828 |
| C21 | C22 | 1.387530 |
| C21 | C23 | 1.389783 |
| C22 | H42 | 1.082914 |
| C22 | C24 | 1.387617 |
| C23 | H43 | 1.082870 |
| C23 | C25 | 1.387197 |
| C24 | C26 | 1.387718 |
| C24 | H44 | 1.082431 |
| C25 | C26 | 1.388772 |
| C25 | H45 | 1.082440 |
| C26 | H46 | 1.082049 |
Solvation input
| CPCM Dielectric | -0.02450586Eh |
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 | -1958.44950135 | Eh |
| Nuclear Repulsion | 2468.62874438 | Eh |
| Electronic Energy | -4427.07824572 | Eh |
| One Electron Energy | -7591.19636666 | Eh |
| Two Electron Energy | 3164.11812094 | Eh |
| Potential Energy | -3911.00798865 | Eh |
| Kinetic Energy | 1952.55848731 | Eh |
| Virial Ratio | 2.00301707 | |
| Dispersion correction | -0.022092798 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.86969 | 25.57360 | -1.29609 |
| y | 23.00498 | -23.26872 | -0.26374 |
| z | -9.17768 | 8.47642 | -0.70125 |
| μ [Debye] | 3.80520 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44950135 | Eh |
| Final Single Point Energy | -1958.47159414 | |
| CPCM Dielectric | -0.02450586 | Eh |
| Nuclear Repulsion | 2468.62874438 | Eh |
| Dispersion correction | -0.022092798 | Eh |
Report data
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