GENERAL INFO
| Title: | Permethrin_trans_CONF93_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417776 |
| 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 | 1.721481 |
| Cl2 | C13 | 1.724093 |
| O3 | C14 | 1.428388 |
| O3 | C12 | 1.333206 |
| O4 | C12 | 1.206106 |
| O5 | C21 | 1.366236 |
| O5 | C18 | 1.365391 |
| C6 | C10 | 1.509325 |
| C6 | C9 | 1.509229 |
| C6 | C7 | 1.504555 |
| C6 | C8 | 1.515530 |
| C7 | H27 | 1.083964 |
| C7 | C11 | 1.467345 |
| C7 | C8 | 1.512442 |
| C8 | C12 | 1.477932 |
| C8 | H28 | 1.084620 |
| C9 | H31 | 1.091721 |
| C9 | H29 | 1.089406 |
| C9 | H30 | 1.091512 |
| C10 | H32 | 1.091771 |
| C10 | H33 | 1.092275 |
| C10 | H34 | 1.088011 |
| C11 | H35 | 1.083591 |
| C11 | C13 | 1.327138 |
| C14 | C15 | 1.503931 |
| C14 | H36 | 1.090367 |
| C14 | H37 | 1.091901 |
| C15 | C16 | 1.390600 |
| C15 | C17 | 1.389157 |
| C16 | H38 | 1.083853 |
| C16 | C18 | 1.386905 |
| C17 | C19 | 1.388077 |
| C17 | H39 | 1.082972 |
| C18 | C20 | 1.390234 |
| C19 | H40 | 1.082317 |
| C19 | C20 | 1.386576 |
| C20 | H41 | 1.082602 |
| C21 | C22 | 1.389986 |
| C21 | C23 | 1.388999 |
| C22 | H42 | 1.082836 |
| C22 | C24 | 1.388255 |
| C23 | C25 | 1.386659 |
| C23 | H43 | 1.082985 |
| C24 | C26 | 1.388341 |
| C24 | H44 | 1.082458 |
| C25 | H45 | 1.082456 |
| C25 | C26 | 1.388274 |
| C26 | H46 | 1.082048 |
Solvation input
| CPCM Dielectric | -0.02625390Eh |
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 | -1958.45008662 | Eh |
| Nuclear Repulsion | 2442.06749710 | Eh |
| Electronic Energy | -4400.51758372 | Eh |
| One Electron Energy | -7538.02646777 | Eh |
| Two Electron Energy | 3137.50888405 | Eh |
| Potential Energy | -3911.00468954 | Eh |
| Kinetic Energy | 1952.55460292 | Eh |
| Virial Ratio | 2.00301937 | |
| Dispersion correction | -0.022466852 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.79303 | 16.31170 | -0.48134 |
| y | 40.42937 | -38.60900 | 1.82037 |
| z | 7.04405 | -7.66429 | -0.62024 |
| μ [Debye] | 5.03901 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45008662 | Eh |
| Final Single Point Energy | -1958.47255347 | |
| CPCM Dielectric | -0.0262539 | Eh |
| Nuclear Repulsion | 2442.0674971 | Eh |
| Dispersion correction | -0.022466852 | Eh |
Report data
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