GENERAL INFO
| Title: | Permethrin_trans_CONF160_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/411065 |
| 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 | 1.721483 |
| Cl2 | C13 | 1.723263 |
| O3 | C12 | 1.326900 |
| O3 | C14 | 1.436413 |
| O4 | C12 | 1.208685 |
| O5 | C21 | 1.367656 |
| O5 | C18 | 1.366062 |
| C6 | C8 | 1.514456 |
| C6 | C7 | 1.506512 |
| C6 | C9 | 1.509516 |
| C6 | C10 | 1.509341 |
| C7 | C11 | 1.468261 |
| C7 | H27 | 1.083387 |
| C7 | C8 | 1.512459 |
| C8 | H28 | 1.084760 |
| C8 | C12 | 1.480961 |
| C9 | H29 | 1.091572 |
| C9 | H31 | 1.089296 |
| C9 | H30 | 1.091883 |
| C10 | H32 | 1.091748 |
| C10 | H34 | 1.087660 |
| C10 | H33 | 1.092058 |
| C11 | C13 | 1.326826 |
| C11 | H35 | 1.083656 |
| C14 | H36 | 1.090714 |
| C14 | C15 | 1.501486 |
| C14 | H37 | 1.089009 |
| C15 | C17 | 1.392586 |
| C15 | C16 | 1.388177 |
| C16 | C18 | 1.389623 |
| C16 | H38 | 1.082959 |
| C17 | H39 | 1.083190 |
| C17 | C19 | 1.385409 |
| C18 | C20 | 1.386796 |
| C19 | C20 | 1.387580 |
| C19 | H40 | 1.082258 |
| C20 | H41 | 1.082837 |
| C21 | C22 | 1.388359 |
| C21 | C23 | 1.390671 |
| C22 | C24 | 1.387129 |
| C22 | H42 | 1.083033 |
| C23 | H43 | 1.082886 |
| C23 | C25 | 1.387704 |
| C24 | H44 | 1.082572 |
| C24 | C26 | 1.388126 |
| C25 | C26 | 1.388350 |
| C25 | H45 | 1.082648 |
| C26 | H46 | 1.082012 |
Solvation input
| CPCM Dielectric | -0.02581570Eh |
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 | -1958.44771461 | Eh |
| Nuclear Repulsion | 2492.12203620 | Eh |
| Electronic Energy | -4450.56975081 | Eh |
| One Electron Energy | -7637.91527701 | Eh |
| Two Electron Energy | 3187.34552620 | Eh |
| Potential Energy | -3911.01590630 | Eh |
| Kinetic Energy | 1952.56819169 | Eh |
| Virial Ratio | 2.00301117 | |
| Dispersion correction | -0.023914237 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.05130 | 18.74595 | -0.30535 |
| y | 19.17578 | -19.72525 | -0.54947 |
| z | 24.21870 | -23.92339 | 0.29531 |
| μ [Debye] | 1.76535 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44771461 | Eh |
| Final Single Point Energy | -1958.47162885 | |
| CPCM Dielectric | -0.0258157 | Eh |
| Nuclear Repulsion | 2492.1220362 | Eh |
| Dispersion correction | -0.023914237 | Eh |
Report data
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