GENERAL INFO
| Title: | Permethrin_trans_CONF80_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461394 |
| 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 | 1.721339 |
| Cl2 | C13 | 1.723586 |
| O3 | C12 | 1.331707 |
| O3 | C14 | 1.433113 |
| O4 | C12 | 1.207496 |
| O5 | C21 | 1.367261 |
| O5 | C18 | 1.367315 |
| C6 | C7 | 1.500636 |
| C6 | C8 | 1.513440 |
| C6 | C9 | 1.510366 |
| C6 | C10 | 1.509073 |
| C7 | H27 | 1.084057 |
| C7 | C8 | 1.521396 |
| C7 | C11 | 1.466519 |
| C8 | H28 | 1.084157 |
| C8 | C12 | 1.477431 |
| C9 | H31 | 1.091536 |
| C9 | H29 | 1.091656 |
| C9 | H30 | 1.089640 |
| C10 | H34 | 1.087175 |
| C10 | H32 | 1.091868 |
| C10 | H33 | 1.091862 |
| C11 | C13 | 1.327340 |
| C11 | H35 | 1.083468 |
| C14 | H36 | 1.091772 |
| C14 | H37 | 1.089810 |
| C14 | C15 | 1.502631 |
| C15 | C16 | 1.387251 |
| C15 | C17 | 1.392707 |
| C16 | H38 | 1.083579 |
| C16 | C18 | 1.388903 |
| C17 | H39 | 1.083181 |
| C17 | C19 | 1.385762 |
| C18 | C20 | 1.386041 |
| C19 | C20 | 1.388250 |
| C19 | H40 | 1.082317 |
| C20 | H41 | 1.082706 |
| C21 | C23 | 1.390616 |
| C21 | C22 | 1.388802 |
| C22 | C24 | 1.386908 |
| C22 | H42 | 1.082904 |
| C23 | H43 | 1.082777 |
| C23 | C25 | 1.387767 |
| C24 | H44 | 1.082472 |
| C24 | C26 | 1.388253 |
| C25 | C26 | 1.387969 |
| C25 | H45 | 1.082443 |
| C26 | H46 | 1.081939 |
Solvation input
| CPCM Dielectric | -0.02513891Eh |
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 | -1958.44942717 | Eh |
| Nuclear Repulsion | 2510.38581332 | Eh |
| Electronic Energy | -4468.83524049 | Eh |
| One Electron Energy | -7675.00062584 | Eh |
| Two Electron Energy | 3206.16538535 | Eh |
| Potential Energy | -3911.01737398 | Eh |
| Kinetic Energy | 1952.56794682 | Eh |
| Virial Ratio | 2.00301218 | |
| Dispersion correction | -0.022383405 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.45436 | 9.13843 | -0.31593 |
| y | 6.07439 | -7.50890 | -1.43451 |
| z | -28.55204 | 27.36891 | -1.18313 |
| μ [Debye] | 4.79413 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44942717 | Eh |
| Final Single Point Energy | -1958.47181057 | |
| CPCM Dielectric | -0.02513891 | Eh |
| Nuclear Repulsion | 2510.38581332 | Eh |
| Dispersion correction | -0.022383405 | Eh |
Report data
This HTML file
