GENERAL INFO
| Title: | Permethrin_trans_CONF285_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417846 |
| 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 | 1.721310 |
| Cl2 | C13 | 1.723840 |
| O3 | C12 | 1.330938 |
| O3 | C14 | 1.433556 |
| O4 | C12 | 1.206914 |
| O5 | C18 | 1.367268 |
| O5 | C21 | 1.367388 |
| C6 | C8 | 1.514773 |
| C6 | C9 | 1.510040 |
| C6 | C7 | 1.502952 |
| C6 | C10 | 1.508777 |
| C7 | C8 | 1.516875 |
| C7 | H27 | 1.084140 |
| C7 | C11 | 1.467511 |
| C8 | C12 | 1.478217 |
| C8 | H28 | 1.084223 |
| C9 | H30 | 1.089454 |
| C9 | H29 | 1.091790 |
| C9 | H31 | 1.091545 |
| C10 | H34 | 1.087126 |
| C10 | H32 | 1.091493 |
| C10 | H33 | 1.091668 |
| C11 | C13 | 1.327431 |
| C11 | H35 | 1.083474 |
| C14 | C15 | 1.502271 |
| C14 | H37 | 1.089810 |
| C14 | H36 | 1.091269 |
| C15 | C16 | 1.391385 |
| C15 | C17 | 1.389832 |
| C16 | H38 | 1.084172 |
| C16 | C18 | 1.387447 |
| C17 | C19 | 1.387586 |
| C17 | H39 | 1.082567 |
| C18 | C20 | 1.387856 |
| C19 | H40 | 1.082096 |
| C19 | C20 | 1.385762 |
| C20 | H41 | 1.082772 |
| C21 | C22 | 1.390209 |
| C21 | C23 | 1.388113 |
| C22 | H42 | 1.082721 |
| C22 | C24 | 1.387504 |
| C23 | H43 | 1.082744 |
| C23 | C25 | 1.387150 |
| C24 | C26 | 1.388160 |
| C24 | H44 | 1.082471 |
| C25 | H45 | 1.082338 |
| C25 | C26 | 1.387837 |
| C26 | H46 | 1.081971 |
Solvation input
| CPCM Dielectric | -0.02590896Eh |
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 | -1958.45024997 | Eh |
| Nuclear Repulsion | 2449.74515966 | Eh |
| Electronic Energy | -4408.19540963 | Eh |
| One Electron Energy | -7553.49440474 | Eh |
| Two Electron Energy | 3145.29899510 | Eh |
| Potential Energy | -3911.02177742 | Eh |
| Kinetic Energy | 1952.57152744 | Eh |
| Virial Ratio | 2.00301076 | |
| Dispersion correction | -0.021402294 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.81183 | 18.67277 | -0.13907 |
| y | -4.25583 | 3.79035 | -0.46548 |
| z | 27.81401 | -25.70295 | 2.11106 |
| μ [Debye] | 5.50613 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45024997 | Eh |
| Final Single Point Energy | -1958.47165227 | |
| CPCM Dielectric | -0.02590896 | Eh |
| Nuclear Repulsion | 2449.74515966 | Eh |
| Dispersion correction | -0.021402294 | Eh |
Report data
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