GENERAL INFO
| Title: | Permethrin_trans_CONF43_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/411011 |
| 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 | 1.722162 |
| Cl2 | C13 | 1.722945 |
| O3 | C12 | 1.330231 |
| O3 | C14 | 1.438256 |
| O4 | C12 | 1.207931 |
| O5 | C18 | 1.366972 |
| O5 | C21 | 1.370354 |
| C6 | C7 | 1.499494 |
| C6 | C10 | 1.509037 |
| C6 | C9 | 1.510022 |
| C6 | C8 | 1.513310 |
| C7 | H27 | 1.084114 |
| C7 | C8 | 1.522306 |
| C7 | C11 | 1.466421 |
| C8 | H28 | 1.084197 |
| C8 | C12 | 1.478097 |
| C9 | H31 | 1.091725 |
| C9 | H29 | 1.089568 |
| C9 | H30 | 1.091325 |
| C10 | H32 | 1.091557 |
| C10 | H33 | 1.091789 |
| C10 | H34 | 1.087173 |
| C11 | H35 | 1.083409 |
| C11 | C13 | 1.327093 |
| C14 | H36 | 1.090704 |
| C14 | H37 | 1.088834 |
| C14 | C15 | 1.501609 |
| C15 | C17 | 1.392124 |
| C15 | C16 | 1.389021 |
| C16 | H38 | 1.082179 |
| C16 | C18 | 1.388730 |
| C17 | C19 | 1.386234 |
| C17 | H39 | 1.083235 |
| C18 | C20 | 1.386909 |
| C19 | C20 | 1.387408 |
| C19 | H40 | 1.082199 |
| C20 | H41 | 1.082800 |
| C21 | C23 | 1.390621 |
| C21 | C22 | 1.386888 |
| C22 | C24 | 1.388085 |
| C22 | H42 | 1.082793 |
| C23 | H43 | 1.082928 |
| C23 | C25 | 1.386661 |
| C24 | C26 | 1.387426 |
| C24 | H44 | 1.082334 |
| C25 | H45 | 1.082311 |
| C25 | C26 | 1.388782 |
| C26 | H46 | 1.081974 |
Solvation input
| CPCM Dielectric | -0.02464035Eh |
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 | -1958.44862097 | Eh |
| Nuclear Repulsion | 2594.32910321 | Eh |
| Electronic Energy | -4552.77772418 | Eh |
| One Electron Energy | -7842.99140460 | Eh |
| Two Electron Energy | 3290.21368042 | Eh |
| Potential Energy | -3911.02610913 | Eh |
| Kinetic Energy | 1952.57748816 | Eh |
| Virial Ratio | 2.00300686 | |
| Dispersion correction | -0.024423671 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.24742 | 9.93891 | -0.30851 |
| y | -10.31954 | 8.45612 | -1.86343 |
| z | -23.83725 | 23.44034 | -0.39692 |
| μ [Debye] | 4.90579 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44862097 | Eh |
| Final Single Point Energy | -1958.47304464 | |
| CPCM Dielectric | -0.02464035 | Eh |
| Nuclear Repulsion | 2594.32910321 | Eh |
| Dispersion correction | -0.024423671 | Eh |
Report data
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