GENERAL INFO
| Title: | Permethrin_trans_CONF502_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461362 |
| 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 | 1.721605 |
| Cl2 | C13 | 1.723003 |
| O3 | C12 | 1.329393 |
| O3 | C14 | 1.428610 |
| O4 | C12 | 1.207745 |
| O5 | C21 | 1.367474 |
| O5 | C18 | 1.365117 |
| C6 | C7 | 1.502428 |
| C6 | C10 | 1.509221 |
| C6 | C9 | 1.509610 |
| C6 | C8 | 1.515380 |
| C7 | C11 | 1.467261 |
| C7 | H27 | 1.083923 |
| C7 | C8 | 1.515907 |
| C8 | C12 | 1.478036 |
| C8 | H28 | 1.084392 |
| C9 | H29 | 1.091668 |
| C9 | H31 | 1.091492 |
| C9 | H30 | 1.089336 |
| C10 | H32 | 1.091494 |
| C10 | H33 | 1.091751 |
| C10 | H34 | 1.087239 |
| C11 | C13 | 1.327032 |
| C11 | H35 | 1.083661 |
| C14 | C15 | 1.500566 |
| C14 | H37 | 1.093919 |
| C14 | H36 | 1.092134 |
| C15 | C16 | 1.391816 |
| C15 | C17 | 1.390169 |
| C16 | H38 | 1.083001 |
| C16 | C18 | 1.388418 |
| C17 | C19 | 1.387586 |
| C17 | H39 | 1.083023 |
| C18 | C20 | 1.388879 |
| C19 | H40 | 1.082240 |
| C19 | C20 | 1.384589 |
| C20 | H41 | 1.082713 |
| C21 | C23 | 1.390042 |
| C21 | C22 | 1.387930 |
| C22 | H42 | 1.082997 |
| C22 | C24 | 1.387347 |
| C23 | H43 | 1.082830 |
| C23 | C25 | 1.387372 |
| C24 | C26 | 1.387956 |
| C24 | H44 | 1.082436 |
| C25 | H45 | 1.082412 |
| C25 | C26 | 1.388596 |
| C26 | H46 | 1.081979 |
Solvation input
| CPCM Dielectric | -0.02522938Eh |
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 | -1958.45063469 | Eh |
| Nuclear Repulsion | 2415.88691558 | Eh |
| Electronic Energy | -4374.33755027 | Eh |
| One Electron Energy | -7485.03354491 | Eh |
| Two Electron Energy | 3110.69599464 | Eh |
| Potential Energy | -3911.01133562 | Eh |
| Kinetic Energy | 1952.56070093 | Eh |
| Virial Ratio | 2.00301652 | |
| Dispersion correction | -0.020726377 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.91475 | 15.86551 | -0.04924 |
| y | 19.45808 | -18.36502 | 1.09306 |
| z | 30.20612 | -29.03090 | 1.17522 |
| μ [Debye] | 4.08144 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45063469 | Eh |
| Final Single Point Energy | -1958.47136107 | |
| CPCM Dielectric | -0.02522938 | Eh |
| Nuclear Repulsion | 2415.88691558 | Eh |
| Dispersion correction | -0.020726377 | Eh |
Report data
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