GENERAL INFO
| Title: | Permethrin_trans_CONF72_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417792 |
| 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 | 1.721574 |
| Cl2 | C13 | 1.722374 |
| O3 | C12 | 1.330612 |
| O3 | C14 | 1.421333 |
| O4 | C12 | 1.206975 |
| O5 | C21 | 1.369619 |
| O5 | C18 | 1.363770 |
| C6 | C7 | 1.505333 |
| C6 | C10 | 1.509630 |
| C6 | C8 | 1.515048 |
| C6 | C9 | 1.509800 |
| C7 | C11 | 1.470606 |
| C7 | H27 | 1.083755 |
| C7 | C8 | 1.512602 |
| C8 | H28 | 1.084812 |
| C8 | C12 | 1.478977 |
| C9 | H29 | 1.091693 |
| C9 | H31 | 1.091470 |
| C9 | H30 | 1.089593 |
| C10 | H34 | 1.091939 |
| C10 | H33 | 1.091612 |
| C10 | H32 | 1.087798 |
| C11 | C13 | 1.326368 |
| C11 | H35 | 1.083756 |
| C14 | C15 | 1.506654 |
| C14 | H36 | 1.090394 |
| C14 | H37 | 1.092076 |
| C15 | C16 | 1.388235 |
| C15 | C17 | 1.392657 |
| C16 | C18 | 1.391272 |
| C16 | H38 | 1.081589 |
| C17 | H39 | 1.083561 |
| C17 | C19 | 1.385225 |
| C18 | C20 | 1.386894 |
| C19 | C20 | 1.386961 |
| C19 | H40 | 1.082388 |
| C20 | H41 | 1.082678 |
| C21 | C23 | 1.387146 |
| C21 | C22 | 1.390068 |
| C22 | H42 | 1.083086 |
| C22 | C24 | 1.387166 |
| C23 | H43 | 1.082937 |
| C23 | C25 | 1.387979 |
| C24 | H44 | 1.082200 |
| C24 | C26 | 1.389042 |
| C25 | C26 | 1.387258 |
| C25 | H45 | 1.082483 |
| C26 | H46 | 1.081489 |
Solvation input
| CPCM Dielectric | -0.02654428Eh |
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 | -1958.44767787 | Eh |
| Nuclear Repulsion | 2634.86261372 | Eh |
| Electronic Energy | -4593.31029159 | Eh |
| One Electron Energy | -7923.14634706 | Eh |
| Two Electron Energy | 3329.83605547 | Eh |
| Potential Energy | -3911.00069323 | Eh |
| Kinetic Energy | 1952.55301537 | Eh |
| Virial Ratio | 2.00301895 | |
| Dispersion correction | -0.026254655 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.46135 | 16.74713 | 0.28578 |
| y | -15.92971 | 14.83479 | -1.09493 |
| z | 5.08002 | -5.88969 | -0.80966 |
| μ [Debye] | 3.53675 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44767787 | Eh |
| Final Single Point Energy | -1958.47393252 | |
| CPCM Dielectric | -0.02654428 | Eh |
| Nuclear Repulsion | 2634.86261372 | Eh |
| Dispersion correction | -0.026254655 | Eh |
Report data
This HTML file
