GENERAL INFO
| Title: | Permethrin_trans_CONF264_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/411033 |
| 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 | 1.722028 |
| Cl2 | C13 | 1.723371 |
| O3 | C12 | 1.334796 |
| O3 | C14 | 1.425862 |
| O4 | C12 | 1.206086 |
| O5 | C21 | 1.367318 |
| O5 | C18 | 1.364363 |
| C6 | C10 | 1.509690 |
| C6 | C9 | 1.509786 |
| C6 | C8 | 1.510488 |
| C6 | C7 | 1.501268 |
| C7 | C11 | 1.466389 |
| C7 | H27 | 1.084017 |
| C7 | C8 | 1.521900 |
| C8 | C12 | 1.476373 |
| C8 | H28 | 1.084198 |
| C9 | H29 | 1.091572 |
| C9 | H31 | 1.089596 |
| C9 | H30 | 1.091590 |
| C10 | H33 | 1.091838 |
| C10 | H32 | 1.092047 |
| C10 | H34 | 1.087428 |
| C11 | C13 | 1.327088 |
| C11 | H35 | 1.083673 |
| C14 | C15 | 1.504784 |
| C14 | H37 | 1.090598 |
| C14 | H36 | 1.092140 |
| C15 | C17 | 1.392416 |
| C15 | C16 | 1.387636 |
| C16 | C18 | 1.389043 |
| C16 | H38 | 1.084149 |
| C17 | H39 | 1.082626 |
| C17 | C19 | 1.386228 |
| C18 | C20 | 1.388636 |
| C19 | H40 | 1.082432 |
| C19 | C20 | 1.387480 |
| C20 | H41 | 1.082431 |
| C21 | C22 | 1.388269 |
| C21 | C23 | 1.390093 |
| C22 | H42 | 1.083144 |
| C22 | C24 | 1.387252 |
| C23 | C25 | 1.387613 |
| C23 | H43 | 1.082979 |
| C24 | C26 | 1.388296 |
| C24 | H44 | 1.082604 |
| C25 | C26 | 1.388575 |
| C25 | H45 | 1.082602 |
| C26 | H46 | 1.082067 |
Solvation input
| CPCM Dielectric | -0.02668529Eh |
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 | -1958.44939333 | Eh |
| Nuclear Repulsion | 2424.40159400 | Eh |
| Electronic Energy | -4382.85098733 | Eh |
| One Electron Energy | -7502.90296099 | Eh |
| Two Electron Energy | 3120.05197365 | Eh |
| Potential Energy | -3911.01085438 | Eh |
| Kinetic Energy | 1952.56146105 | Eh |
| Virial Ratio | 2.00301549 | |
| Dispersion correction | -0.021423895 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.46547 | 27.84782 | -0.61765 |
| y | -0.02674 | -0.87849 | -0.90523 |
| z | -1.29147 | 2.45322 | 1.16175 |
| μ [Debye] | 4.05940 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44939333 | Eh |
| Final Single Point Energy | -1958.47081723 | |
| CPCM Dielectric | -0.02668529 | Eh |
| Nuclear Repulsion | 2424.401594 | Eh |
| Dispersion correction | -0.021423895 | Eh |
Report data
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