GENERAL INFO
| Title: | Permethrin_trans_CONF254_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417855 |
| 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 | 1.721608 |
| Cl2 | C13 | 1.723645 |
| O3 | C12 | 1.330729 |
| O3 | C14 | 1.436117 |
| O4 | C12 | 1.207326 |
| O5 | C21 | 1.367869 |
| O5 | C18 | 1.364931 |
| C6 | C9 | 1.510080 |
| C6 | C8 | 1.514597 |
| C6 | C10 | 1.509035 |
| C6 | C7 | 1.502494 |
| C7 | H27 | 1.084021 |
| C7 | C8 | 1.517453 |
| C7 | C11 | 1.467370 |
| C8 | C12 | 1.478802 |
| C8 | H28 | 1.084253 |
| C9 | H31 | 1.089395 |
| C9 | H30 | 1.091764 |
| C9 | H29 | 1.091458 |
| C10 | H34 | 1.091642 |
| C10 | H33 | 1.087382 |
| C10 | H32 | 1.091894 |
| C11 | H35 | 1.083406 |
| C11 | C13 | 1.327368 |
| C14 | C15 | 1.501791 |
| C14 | H37 | 1.089433 |
| C14 | H36 | 1.090851 |
| C15 | C16 | 1.391189 |
| C15 | C17 | 1.389780 |
| C16 | H38 | 1.084288 |
| C16 | C18 | 1.386935 |
| C17 | C19 | 1.387733 |
| C17 | H39 | 1.082340 |
| C18 | C20 | 1.390629 |
| C19 | H40 | 1.082259 |
| C19 | C20 | 1.386186 |
| C20 | H41 | 1.082479 |
| C21 | C23 | 1.389998 |
| C21 | C22 | 1.387924 |
| C22 | C24 | 1.387493 |
| C22 | H42 | 1.082913 |
| C23 | H43 | 1.082819 |
| C23 | C25 | 1.387535 |
| C24 | H44 | 1.082415 |
| C24 | C26 | 1.387860 |
| C25 | H45 | 1.082470 |
| C25 | C26 | 1.388590 |
| C26 | H46 | 1.082027 |
Solvation input
| CPCM Dielectric | -0.02526572Eh |
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 | -1958.45006755 | Eh |
| Nuclear Repulsion | 2420.28181870 | Eh |
| Electronic Energy | -4378.73188625 | Eh |
| One Electron Energy | -7494.70483719 | Eh |
| Two Electron Energy | 3115.97295095 | Eh |
| Potential Energy | -3911.01071157 | Eh |
| Kinetic Energy | 1952.56064402 | Eh |
| Virial Ratio | 2.00301626 | |
| Dispersion correction | -0.021145465 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.77505 | 25.95813 | -0.81692 |
| y | -2.61704 | 2.28105 | -0.33600 |
| z | 14.08094 | -12.89923 | 1.18171 |
| μ [Debye] | 3.75006 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45006755 | Eh |
| Final Single Point Energy | -1958.47121301 | |
| CPCM Dielectric | -0.02526572 | Eh |
| Nuclear Repulsion | 2420.2818187 | Eh |
| Dispersion correction | -0.021145465 | Eh |
Report data
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