GENERAL INFO
| Title: | Permethrin_trans_CONF88_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417779 |
| 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 | 1.720751 |
| Cl2 | C13 | 1.719018 |
| O3 | C12 | 1.332826 |
| O3 | C14 | 1.434159 |
| O4 | C12 | 1.208155 |
| O5 | C18 | 1.366747 |
| O5 | C21 | 1.368348 |
| C6 | C8 | 1.519472 |
| C6 | C9 | 1.509453 |
| C6 | C7 | 1.487768 |
| C6 | C10 | 1.508371 |
| C7 | H27 | 1.087178 |
| C7 | C8 | 1.517973 |
| C7 | C11 | 1.478753 |
| C8 | C12 | 1.474832 |
| C8 | H28 | 1.084022 |
| C9 | H30 | 1.091728 |
| C9 | H29 | 1.091106 |
| C9 | H31 | 1.090409 |
| C10 | H34 | 1.091730 |
| C10 | H33 | 1.087357 |
| C10 | H32 | 1.091411 |
| C11 | H35 | 1.083466 |
| C11 | C13 | 1.325577 |
| C14 | C15 | 1.502537 |
| C14 | H36 | 1.091377 |
| C14 | H37 | 1.089476 |
| C15 | C17 | 1.392686 |
| C15 | C16 | 1.387239 |
| C16 | C18 | 1.389155 |
| C16 | H38 | 1.083177 |
| C17 | C19 | 1.385865 |
| C17 | H39 | 1.083122 |
| C18 | C20 | 1.386606 |
| C19 | C20 | 1.388182 |
| C19 | H40 | 1.082294 |
| C20 | H41 | 1.082774 |
| C21 | C23 | 1.387809 |
| C21 | C22 | 1.390623 |
| C22 | C24 | 1.387427 |
| C22 | H42 | 1.082747 |
| C23 | C25 | 1.387356 |
| C23 | H43 | 1.082719 |
| C24 | H44 | 1.082316 |
| C24 | C26 | 1.388416 |
| C25 | H45 | 1.082304 |
| C25 | C26 | 1.387715 |
| C26 | H46 | 1.082002 |
Solvation input
| CPCM Dielectric | -0.02392353Eh |
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 | -1958.44678112 | Eh |
| Nuclear Repulsion | 2616.10807300 | Eh |
| Electronic Energy | -4574.55485412 | Eh |
| One Electron Energy | -7886.81120690 | Eh |
| Two Electron Energy | 3312.25635277 | Eh |
| Potential Energy | -3911.03527455 | Eh |
| Kinetic Energy | 1952.58849343 | Eh |
| Virial Ratio | 2.00300027 | |
| Dispersion correction | -0.025499291 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.83389 | -7.36117 | 0.47272 |
| y | 3.27864 | -4.65719 | -1.37854 |
| z | -27.43913 | 26.70884 | -0.73029 |
| μ [Debye] | 4.14334 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44678112 | Eh |
| Final Single Point Energy | -1958.47228041 | |
| CPCM Dielectric | -0.02392353 | Eh |
| Nuclear Repulsion | 2616.108073 | Eh |
| Dispersion correction | -0.025499291 | Eh |
Report data
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