GENERAL INFO
| Title: | Permethrin_trans_CONF62_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417803 |
| 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 | 1.721432 |
| Cl2 | C13 | 1.723835 |
| O3 | C14 | 1.432002 |
| O3 | C12 | 1.331473 |
| O4 | C12 | 1.206881 |
| O5 | C18 | 1.364737 |
| O5 | C21 | 1.368578 |
| C6 | C8 | 1.514923 |
| C6 | C7 | 1.503187 |
| C6 | C10 | 1.508929 |
| C6 | C9 | 1.509844 |
| C7 | C8 | 1.516778 |
| C7 | H27 | 1.084148 |
| C7 | C11 | 1.467534 |
| C8 | H28 | 1.084286 |
| C8 | C12 | 1.477736 |
| C9 | H30 | 1.089343 |
| C9 | H29 | 1.091696 |
| C9 | H31 | 1.091914 |
| C10 | H34 | 1.087422 |
| C10 | H32 | 1.091580 |
| C10 | H33 | 1.092498 |
| C11 | C13 | 1.327456 |
| C11 | H35 | 1.083514 |
| C14 | H36 | 1.090030 |
| C14 | H37 | 1.091562 |
| C14 | C15 | 1.502569 |
| C15 | C17 | 1.388708 |
| C15 | C16 | 1.391988 |
| C16 | H38 | 1.083809 |
| C16 | C18 | 1.387618 |
| C17 | H39 | 1.082808 |
| C17 | C19 | 1.388341 |
| C18 | C20 | 1.389996 |
| C19 | C20 | 1.384870 |
| C19 | H40 | 1.082307 |
| C20 | H41 | 1.082883 |
| C21 | C22 | 1.387206 |
| C21 | C23 | 1.390014 |
| C22 | C24 | 1.387971 |
| C22 | H42 | 1.082922 |
| C23 | H43 | 1.083331 |
| C23 | C25 | 1.387222 |
| C24 | H44 | 1.082435 |
| C24 | C26 | 1.387692 |
| C25 | H45 | 1.082754 |
| C25 | C26 | 1.388988 |
| C26 | H46 | 1.082021 |
Solvation input
| CPCM Dielectric | -0.02666285Eh |
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 | -1958.45005013 | Eh |
| Nuclear Repulsion | 2507.73317122 | Eh |
| Electronic Energy | -4466.18322135 | Eh |
| One Electron Energy | -7668.90810715 | Eh |
| Two Electron Energy | 3202.72488580 | Eh |
| Potential Energy | -3911.01172305 | Eh |
| Kinetic Energy | 1952.56167292 | Eh |
| Virial Ratio | 2.00301572 | |
| Dispersion correction | -0.023785857 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.51916 | 16.95462 | 0.43546 |
| y | 28.98955 | -27.45708 | 1.53247 |
| z | 16.45363 | -16.46919 | -0.01555 |
| μ [Debye] | 4.04962 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45005013 | Eh |
| Final Single Point Energy | -1958.47383599 | |
| CPCM Dielectric | -0.02666285 | Eh |
| Nuclear Repulsion | 2507.73317122 | Eh |
| Dispersion correction | -0.023785857 | Eh |
Report data
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