GENERAL INFO
| Title: | Permethrin_trans_CONF248_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/411040 |
| 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 | 1.721583 |
| Cl2 | C13 | 1.723574 |
| O3 | C12 | 1.331668 |
| O3 | C14 | 1.432914 |
| O4 | C12 | 1.206926 |
| O5 | C18 | 1.365612 |
| O5 | C21 | 1.367468 |
| C6 | C9 | 1.509967 |
| C6 | C8 | 1.515055 |
| C6 | C10 | 1.509428 |
| C6 | C7 | 1.502379 |
| C7 | C8 | 1.517202 |
| C7 | C11 | 1.468072 |
| C7 | H27 | 1.084083 |
| C8 | C12 | 1.477903 |
| C8 | H28 | 1.084509 |
| C9 | H30 | 1.089445 |
| C9 | H29 | 1.091703 |
| C9 | H31 | 1.091473 |
| C10 | H34 | 1.091738 |
| C10 | H33 | 1.087387 |
| C10 | H32 | 1.092033 |
| C11 | H35 | 1.083581 |
| C11 | C13 | 1.327243 |
| C14 | C15 | 1.502534 |
| C14 | H37 | 1.089687 |
| C14 | H36 | 1.091576 |
| C15 | C16 | 1.391166 |
| C15 | C17 | 1.388962 |
| C16 | H38 | 1.084233 |
| C16 | C18 | 1.386311 |
| C17 | C19 | 1.387730 |
| C17 | H39 | 1.082791 |
| C18 | C20 | 1.390706 |
| C19 | H40 | 1.082275 |
| C19 | C20 | 1.385673 |
| C20 | H41 | 1.082515 |
| C21 | C22 | 1.389978 |
| C21 | C23 | 1.388085 |
| C22 | C24 | 1.387451 |
| C22 | H42 | 1.082935 |
| C23 | C25 | 1.387425 |
| C23 | H43 | 1.082945 |
| C24 | C26 | 1.388710 |
| C24 | H44 | 1.082434 |
| C25 | H45 | 1.082466 |
| C25 | C26 | 1.387839 |
| C26 | H46 | 1.082050 |
Solvation input
| CPCM Dielectric | -0.02605680Eh |
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 | -1958.45011931 | Eh |
| Nuclear Repulsion | 2434.94309174 | Eh |
| Electronic Energy | -4393.39321105 | Eh |
| One Electron Energy | -7524.11832115 | Eh |
| Two Electron Energy | 3130.72511010 | Eh |
| Potential Energy | -3911.01546574 | Eh |
| Kinetic Energy | 1952.56534643 | Eh |
| Virial Ratio | 2.00301387 | |
| Dispersion correction | -0.021310735 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.88398 | 26.02059 | -0.86339 |
| y | -4.32191 | 3.79654 | -0.52537 |
| z | 13.30152 | -12.05530 | 1.24623 |
| μ [Debye] | 4.07842 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45011931 | Eh |
| Final Single Point Energy | -1958.47143005 | |
| CPCM Dielectric | -0.0260568 | Eh |
| Nuclear Repulsion | 2434.94309174 | Eh |
| Dispersion correction | -0.021310735 | Eh |
Report data
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