GENERAL INFO
| Title: | Permethrin_trans_CONF70_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461386 |
| 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 | 1.721822 |
| Cl2 | C13 | 1.723300 |
| O3 | C14 | 1.431258 |
| O3 | C12 | 1.331841 |
| O4 | C12 | 1.206539 |
| O5 | C21 | 1.367627 |
| O5 | C18 | 1.365836 |
| C6 | C9 | 1.509162 |
| C6 | C7 | 1.505306 |
| C6 | C8 | 1.515192 |
| C6 | C10 | 1.509004 |
| C7 | C11 | 1.468005 |
| C7 | C8 | 1.511317 |
| C7 | H27 | 1.083762 |
| C8 | H28 | 1.084821 |
| C8 | C12 | 1.479849 |
| C9 | H31 | 1.091415 |
| C9 | H30 | 1.089451 |
| C9 | H29 | 1.091813 |
| C10 | H32 | 1.091412 |
| C10 | H34 | 1.088071 |
| C10 | H33 | 1.091976 |
| C11 | H35 | 1.083596 |
| C11 | C13 | 1.327213 |
| C14 | C15 | 1.503566 |
| C14 | H37 | 1.091877 |
| C14 | H36 | 1.090058 |
| C15 | C16 | 1.388132 |
| C15 | C17 | 1.392390 |
| C16 | H38 | 1.083718 |
| C16 | C18 | 1.389996 |
| C17 | H39 | 1.082975 |
| C17 | C19 | 1.385707 |
| C18 | C20 | 1.386903 |
| C19 | C20 | 1.387170 |
| C19 | H40 | 1.082275 |
| C20 | H41 | 1.082820 |
| C21 | C23 | 1.388583 |
| C21 | C22 | 1.390126 |
| C22 | H42 | 1.082893 |
| C22 | C24 | 1.387859 |
| C23 | H43 | 1.083011 |
| C23 | C25 | 1.387099 |
| C24 | C26 | 1.388369 |
| C24 | H44 | 1.082461 |
| C25 | H45 | 1.082456 |
| C25 | C26 | 1.387978 |
| C26 | H46 | 1.082020 |
Solvation input
| CPCM Dielectric | -0.02569053Eh |
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 | -1958.45022632 | Eh |
| Nuclear Repulsion | 2468.34546840 | Eh |
| Electronic Energy | -4426.79569473 | Eh |
| One Electron Energy | -7590.68187608 | Eh |
| Two Electron Energy | 3163.88618136 | Eh |
| Potential Energy | -3911.01046748 | Eh |
| Kinetic Energy | 1952.56024116 | Eh |
| Virial Ratio | 2.00301654 | |
| Dispersion correction | -0.022715908 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.35283 | 30.22036 | -1.13247 |
| y | 10.66798 | -11.83583 | -1.16785 |
| z | -5.96971 | 5.86218 | -0.10753 |
| μ [Debye] | 4.14393 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45022632 | Eh |
| Final Single Point Energy | -1958.47294223 | |
| CPCM Dielectric | -0.02569053 | Eh |
| Nuclear Repulsion | 2468.3454684 | Eh |
| Dispersion correction | -0.022715908 | Eh |
Report data
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