GENERAL INFO
| Title: | Permethrin_trans_CONF79_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461392 |
| 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 | 1.721619 |
| Cl2 | C13 | 1.723456 |
| O3 | C12 | 1.330812 |
| O3 | C14 | 1.435696 |
| O4 | C12 | 1.207586 |
| O5 | C21 | 1.367474 |
| O5 | C18 | 1.366368 |
| C6 | C8 | 1.513712 |
| C6 | C9 | 1.510005 |
| C6 | C10 | 1.509160 |
| C6 | C7 | 1.501562 |
| C7 | H27 | 1.084098 |
| C7 | C8 | 1.519557 |
| C7 | C11 | 1.466705 |
| C8 | H28 | 1.084210 |
| C8 | C12 | 1.477575 |
| C9 | H30 | 1.091471 |
| C9 | H31 | 1.091652 |
| C9 | H29 | 1.089524 |
| C10 | H34 | 1.087116 |
| C10 | H32 | 1.091690 |
| C10 | H33 | 1.091830 |
| C11 | C13 | 1.327292 |
| C11 | H35 | 1.083518 |
| C14 | H36 | 1.091228 |
| C14 | H37 | 1.089299 |
| C14 | C15 | 1.502116 |
| C15 | C16 | 1.388005 |
| C15 | C17 | 1.392507 |
| C16 | H38 | 1.083030 |
| C16 | C18 | 1.389224 |
| C17 | C19 | 1.385821 |
| C17 | H39 | 1.083312 |
| C18 | C20 | 1.386797 |
| C19 | H40 | 1.082264 |
| C19 | C20 | 1.387747 |
| C20 | H41 | 1.082827 |
| C21 | C22 | 1.388703 |
| C21 | C23 | 1.390570 |
| C22 | H42 | 1.082968 |
| C22 | C24 | 1.386909 |
| C23 | H43 | 1.082625 |
| C23 | C25 | 1.387767 |
| C24 | H44 | 1.082483 |
| C24 | C26 | 1.388058 |
| C25 | H45 | 1.082504 |
| C25 | C26 | 1.388125 |
| C26 | H46 | 1.082033 |
Solvation input
| CPCM Dielectric | -0.02478517Eh |
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 | -1958.44974282 | Eh |
| Nuclear Repulsion | 2521.99321954 | Eh |
| Electronic Energy | -4480.44296236 | Eh |
| One Electron Energy | -7698.20962243 | Eh |
| Two Electron Energy | 3217.76666007 | Eh |
| Potential Energy | -3911.01701067 | Eh |
| Kinetic Energy | 1952.56726785 | Eh |
| Virial Ratio | 2.00301269 | |
| Dispersion correction | -0.022560607 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.72073 | 12.25100 | -0.46973 |
| y | 0.42590 | -2.02557 | -1.59967 |
| z | -26.78346 | 25.89766 | -0.88580 |
| μ [Debye] | 4.79871 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44974282 | Eh |
| Final Single Point Energy | -1958.47230343 | |
| CPCM Dielectric | -0.02478517 | Eh |
| Nuclear Repulsion | 2521.99321954 | Eh |
| Dispersion correction | -0.022560607 | Eh |
Report data
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