GENERAL INFO
| Title: | Permethrin_trans_CONF81_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461395 |
| 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 | 1.721126 |
| Cl2 | C13 | 1.723066 |
| O3 | C12 | 1.331711 |
| O3 | C14 | 1.433012 |
| O4 | C12 | 1.207405 |
| O5 | C21 | 1.366494 |
| O5 | C18 | 1.365837 |
| C6 | C7 | 1.501145 |
| C6 | C8 | 1.512986 |
| C6 | C9 | 1.510243 |
| C6 | C10 | 1.509426 |
| C7 | H27 | 1.084014 |
| C7 | C8 | 1.521352 |
| C7 | C11 | 1.466661 |
| C8 | H28 | 1.084068 |
| C8 | C12 | 1.476798 |
| C9 | H30 | 1.091591 |
| C9 | H31 | 1.091684 |
| C9 | H29 | 1.089591 |
| C10 | H34 | 1.087466 |
| C10 | H32 | 1.092318 |
| C10 | H33 | 1.091859 |
| C11 | C13 | 1.327159 |
| C11 | H35 | 1.083434 |
| C14 | H36 | 1.092048 |
| C14 | H37 | 1.090087 |
| C14 | C15 | 1.502710 |
| C15 | C16 | 1.387927 |
| C15 | C17 | 1.392303 |
| C16 | H38 | 1.083313 |
| C16 | C18 | 1.388950 |
| C17 | H39 | 1.083065 |
| C17 | C19 | 1.385940 |
| C18 | C20 | 1.386741 |
| C19 | C20 | 1.387551 |
| C19 | H40 | 1.082304 |
| C20 | H41 | 1.082569 |
| C21 | C23 | 1.390287 |
| C21 | C22 | 1.388545 |
| C22 | C24 | 1.386719 |
| C22 | H42 | 1.082588 |
| C23 | H43 | 1.082512 |
| C23 | C25 | 1.387932 |
| C24 | H44 | 1.082298 |
| C24 | C26 | 1.387772 |
| C25 | C26 | 1.387988 |
| C25 | H45 | 1.082249 |
| C26 | H46 | 1.081901 |
Solvation input
| CPCM Dielectric | -0.02496516Eh |
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 | -1958.44898646 | Eh |
| Nuclear Repulsion | 2501.62229371 | Eh |
| Electronic Energy | -4460.07128017 | Eh |
| One Electron Energy | -7657.42622124 | Eh |
| Two Electron Energy | 3197.35494108 | Eh |
| Potential Energy | -3911.02295223 | Eh |
| Kinetic Energy | 1952.57396577 | Eh |
| Virial Ratio | 2.00300886 | |
| Dispersion correction | -0.022259542 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.77875 | 8.44471 | -0.33404 |
| y | 8.67510 | -9.97209 | -1.29699 |
| z | -28.80743 | 27.56393 | -1.24350 |
| μ [Debye] | 4.64535 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44898646 | Eh |
| Final Single Point Energy | -1958.471246 | |
| CPCM Dielectric | -0.02496516 | Eh |
| Nuclear Repulsion | 2501.62229371 | Eh |
| Dispersion correction | -0.022259542 | Eh |
Report data
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