GENERAL INFO
| Title: | Permethrin_trans_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417895 |
| 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 | 1.721016 |
| Cl2 | C13 | 1.723894 |
| O3 | C14 | 1.431883 |
| O3 | C12 | 1.332488 |
| O4 | C12 | 1.206908 |
| O5 | C18 | 1.364344 |
| O5 | C21 | 1.368958 |
| C6 | C7 | 1.499305 |
| C6 | C10 | 1.508875 |
| C6 | C8 | 1.513692 |
| C6 | C9 | 1.510699 |
| C7 | H27 | 1.083950 |
| C7 | C8 | 1.523210 |
| C7 | C11 | 1.466520 |
| C8 | H28 | 1.084051 |
| C8 | C12 | 1.477810 |
| C9 | H29 | 1.091739 |
| C9 | H31 | 1.091335 |
| C9 | H30 | 1.089439 |
| C10 | H32 | 1.091726 |
| C10 | H34 | 1.091567 |
| C10 | H33 | 1.087057 |
| C11 | H35 | 1.083308 |
| C11 | C13 | 1.327236 |
| C14 | C15 | 1.502927 |
| C14 | H37 | 1.090009 |
| C14 | H36 | 1.091708 |
| C15 | C16 | 1.391776 |
| C15 | C17 | 1.388243 |
| C16 | C18 | 1.387389 |
| C16 | H38 | 1.083359 |
| C17 | H39 | 1.082850 |
| C17 | C19 | 1.388145 |
| C18 | C20 | 1.390173 |
| C19 | H40 | 1.082335 |
| C19 | C20 | 1.384887 |
| C20 | H41 | 1.082851 |
| C21 | C22 | 1.387459 |
| C21 | C23 | 1.390404 |
| C22 | H42 | 1.082903 |
| C22 | C24 | 1.387752 |
| C23 | H43 | 1.083137 |
| C23 | C25 | 1.387024 |
| C24 | C26 | 1.387394 |
| C24 | H44 | 1.082328 |
| C25 | C26 | 1.388415 |
| C25 | H45 | 1.081667 |
| C26 | H46 | 1.082010 |
Solvation input
| CPCM Dielectric | -0.02537529Eh |
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 | -1958.44936497 | Eh |
| Nuclear Repulsion | 2624.88101776 | Eh |
| Electronic Energy | -4583.33038273 | Eh |
| One Electron Energy | -7903.61248488 | Eh |
| Two Electron Energy | 3320.28210216 | Eh |
| Potential Energy | -3911.01924235 | Eh |
| Kinetic Energy | 1952.56987739 | Eh |
| Virial Ratio | 2.00301115 | |
| Dispersion correction | -0.025431595 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.87815 | 13.14438 | 0.26623 |
| y | -18.35717 | 17.16230 | -1.19487 |
| z | 13.41341 | -11.91585 | 1.49756 |
| μ [Debye] | 4.91644 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44936497 | Eh |
| Final Single Point Energy | -1958.47479656 | |
| CPCM Dielectric | -0.02537529 | Eh |
| Nuclear Repulsion | 2624.88101776 | Eh |
| Dispersion correction | -0.025431595 | Eh |
Report data
This HTML file
