GENERAL INFO
| Title: | Permethrin_trans_CONF36_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461345 |
| 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 | 1.720723 |
| Cl2 | C13 | 1.723300 |
| O3 | C14 | 1.424977 |
| O3 | C12 | 1.330906 |
| O4 | C12 | 1.206940 |
| O5 | C18 | 1.364673 |
| O5 | C21 | 1.370466 |
| C6 | C9 | 1.509272 |
| C6 | C7 | 1.504964 |
| C6 | C10 | 1.509154 |
| C6 | C8 | 1.513123 |
| C7 | H27 | 1.083353 |
| C7 | C11 | 1.468971 |
| C7 | C8 | 1.515267 |
| C8 | C12 | 1.479360 |
| C8 | H28 | 1.084797 |
| C9 | H30 | 1.089630 |
| C9 | H29 | 1.091705 |
| C9 | H31 | 1.091528 |
| C10 | H33 | 1.087878 |
| C10 | H32 | 1.091819 |
| C10 | H34 | 1.091537 |
| C11 | H35 | 1.083811 |
| C11 | C13 | 1.327484 |
| C14 | C15 | 1.505191 |
| C14 | H36 | 1.090704 |
| C14 | H37 | 1.091751 |
| C15 | C16 | 1.390694 |
| C15 | C17 | 1.389614 |
| C16 | C18 | 1.388670 |
| C16 | H38 | 1.082994 |
| C17 | H39 | 1.083046 |
| C17 | C19 | 1.387511 |
| C18 | C20 | 1.388675 |
| C19 | H40 | 1.082309 |
| C19 | C20 | 1.385457 |
| C20 | H41 | 1.082738 |
| C21 | C22 | 1.389630 |
| C21 | C23 | 1.386664 |
| C22 | H42 | 1.082932 |
| C22 | C24 | 1.386679 |
| C23 | H43 | 1.082920 |
| C23 | C25 | 1.388524 |
| C24 | C26 | 1.388820 |
| C24 | H44 | 1.082444 |
| C25 | H45 | 1.082029 |
| C25 | C26 | 1.387341 |
| C26 | H46 | 1.081783 |
Solvation input
| CPCM Dielectric | -0.02736101Eh |
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 | -1958.44758844 | Eh |
| Nuclear Repulsion | 2645.46051570 | Eh |
| Electronic Energy | -4603.90810414 | Eh |
| One Electron Energy | -7944.75182572 | Eh |
| Two Electron Energy | 3340.84372158 | Eh |
| Potential Energy | -3911.01295823 | Eh |
| Kinetic Energy | 1952.56536979 | Eh |
| Virial Ratio | 2.00301256 | |
| Dispersion correction | -0.026193017 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.96688 | 16.34203 | 0.37515 |
| y | -16.46513 | 15.63229 | -0.83285 |
| z | -2.60642 | 1.51352 | -1.09290 |
| μ [Debye] | 3.62044 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44758844 | Eh |
| Final Single Point Energy | -1958.47378146 | |
| CPCM Dielectric | -0.02736101 | Eh |
| Nuclear Repulsion | 2645.4605157 | Eh |
| Dispersion correction | -0.026193017 | Eh |
Report data
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