GENERAL INFO
| Title: | Permethrin_trans_CONF391_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/411014 |
| 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 | 1.721651 |
| Cl2 | C13 | 1.723425 |
| O3 | C12 | 1.329078 |
| O3 | C14 | 1.427368 |
| O4 | C12 | 1.207567 |
| O5 | C18 | 1.366099 |
| O5 | C21 | 1.368286 |
| C6 | C10 | 1.508752 |
| C6 | C9 | 1.509900 |
| C6 | C8 | 1.513878 |
| C6 | C7 | 1.502539 |
| C7 | H27 | 1.083937 |
| C7 | C8 | 1.516756 |
| C7 | C11 | 1.467294 |
| C8 | H28 | 1.084447 |
| C8 | C12 | 1.478459 |
| C9 | H30 | 1.089472 |
| C9 | H29 | 1.091648 |
| C9 | H31 | 1.091439 |
| C10 | H32 | 1.091760 |
| C10 | H34 | 1.091317 |
| C10 | H33 | 1.087459 |
| C11 | H35 | 1.083503 |
| C11 | C13 | 1.327171 |
| C14 | H36 | 1.093661 |
| C14 | H37 | 1.092258 |
| C14 | C15 | 1.500833 |
| C15 | C16 | 1.390698 |
| C15 | C17 | 1.390449 |
| C16 | H38 | 1.082739 |
| C16 | C18 | 1.388377 |
| C17 | H39 | 1.083139 |
| C17 | C19 | 1.387305 |
| C18 | C20 | 1.388170 |
| C19 | H40 | 1.082154 |
| C19 | C20 | 1.385613 |
| C20 | H41 | 1.082734 |
| C21 | C23 | 1.387852 |
| C21 | C22 | 1.390029 |
| C22 | C24 | 1.387207 |
| C22 | H42 | 1.082669 |
| C23 | H43 | 1.082959 |
| C23 | C25 | 1.387692 |
| C24 | C26 | 1.388327 |
| C24 | H44 | 1.082383 |
| C25 | H45 | 1.082360 |
| C25 | C26 | 1.387807 |
| C26 | H46 | 1.082021 |
Solvation input
| CPCM Dielectric | -0.02531747Eh |
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 | -1958.45068133 | Eh |
| Nuclear Repulsion | 2459.65528145 | Eh |
| Electronic Energy | -4418.10596279 | Eh |
| One Electron Energy | -7572.50384970 | Eh |
| Two Electron Energy | 3154.39788692 | Eh |
| Potential Energy | -3911.01345487 | Eh |
| Kinetic Energy | 1952.56277353 | Eh |
| Virial Ratio | 2.00301548 | |
| Dispersion correction | -0.021182266 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.01692 | 23.60492 | -0.41201 |
| y | -0.58571 | 0.66641 | 0.08070 |
| z | 22.84520 | -21.25939 | 1.58580 |
| μ [Debye] | 4.16966 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45068133 | Eh |
| Final Single Point Energy | -1958.4718636 | |
| CPCM Dielectric | -0.02531747 | Eh |
| Nuclear Repulsion | 2459.65528145 | Eh |
| Dispersion correction | -0.021182266 | Eh |
Report data
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