GENERAL INFO
| Title: | Permethrin_trans_CONF78_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461391 |
| 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 | 1.721301 |
| Cl2 | C13 | 1.723701 |
| O3 | C12 | 1.331620 |
| O3 | C14 | 1.433290 |
| O4 | C12 | 1.207642 |
| O5 | C21 | 1.367565 |
| O5 | C18 | 1.367676 |
| C6 | C7 | 1.500998 |
| C6 | C8 | 1.513000 |
| C6 | C9 | 1.510416 |
| C6 | C10 | 1.509227 |
| C7 | H27 | 1.084196 |
| C7 | C8 | 1.521702 |
| C7 | C11 | 1.466781 |
| C8 | H28 | 1.084200 |
| C8 | C12 | 1.477733 |
| C9 | H30 | 1.091378 |
| C9 | H31 | 1.091590 |
| C9 | H29 | 1.089377 |
| C10 | H34 | 1.087066 |
| C10 | H32 | 1.091536 |
| C10 | H33 | 1.091990 |
| C11 | C13 | 1.327369 |
| C11 | H35 | 1.083518 |
| C14 | H36 | 1.091589 |
| C14 | H37 | 1.089475 |
| C14 | C15 | 1.502490 |
| C15 | C16 | 1.387112 |
| C15 | C17 | 1.392866 |
| C16 | H38 | 1.083614 |
| C16 | C18 | 1.388800 |
| C17 | H39 | 1.083320 |
| C17 | C19 | 1.385745 |
| C18 | C20 | 1.385979 |
| C19 | C20 | 1.388489 |
| C19 | H40 | 1.082354 |
| C20 | H41 | 1.082800 |
| C21 | C23 | 1.391020 |
| C21 | C22 | 1.389061 |
| C22 | C24 | 1.387042 |
| C22 | H42 | 1.083281 |
| C23 | H43 | 1.082907 |
| C23 | C25 | 1.387974 |
| C24 | H44 | 1.082606 |
| C24 | C26 | 1.388733 |
| C25 | C26 | 1.388090 |
| C25 | H45 | 1.082765 |
| C26 | H46 | 1.082138 |
Solvation input
| CPCM Dielectric | -0.02515298Eh |
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 | -1958.44945614 | Eh |
| Nuclear Repulsion | 2515.63904335 | Eh |
| Electronic Energy | -4474.08849949 | Eh |
| One Electron Energy | -7685.51974460 | Eh |
| Two Electron Energy | 3211.43124511 | Eh |
| Potential Energy | -3911.01013774 | Eh |
| Kinetic Energy | 1952.56068160 | Eh |
| Virial Ratio | 2.00301592 | |
| Dispersion correction | -0.022471780 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.66463 | 9.34922 | -0.31541 |
| y | 5.03007 | -6.51539 | -1.48532 |
| z | -28.33746 | 27.22304 | -1.11442 |
| μ [Debye] | 4.78750 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44945614 | Eh |
| Final Single Point Energy | -1958.47192792 | |
| CPCM Dielectric | -0.02515298 | Eh |
| Nuclear Repulsion | 2515.63904335 | Eh |
| Dispersion correction | -0.022471780 | Eh |
Report data
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