GENERAL INFO
| Title: | Permethrin_trans_CONF221_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/411044 |
| 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 | 1.721678 |
| Cl2 | C13 | 1.723354 |
| O3 | C12 | 1.331956 |
| O3 | C14 | 1.431271 |
| O4 | C12 | 1.206725 |
| O5 | C18 | 1.365128 |
| O5 | C21 | 1.368560 |
| C6 | C9 | 1.509753 |
| C6 | C8 | 1.515005 |
| C6 | C10 | 1.509016 |
| C6 | C7 | 1.502457 |
| C7 | C8 | 1.516354 |
| C7 | C11 | 1.468063 |
| C7 | H27 | 1.084066 |
| C8 | C12 | 1.478046 |
| C8 | H28 | 1.084477 |
| C9 | H30 | 1.089480 |
| C9 | H29 | 1.091658 |
| C9 | H31 | 1.091508 |
| C10 | H34 | 1.091669 |
| C10 | H33 | 1.087503 |
| C10 | H32 | 1.091931 |
| C11 | H35 | 1.083648 |
| C11 | C13 | 1.327236 |
| C14 | C15 | 1.502527 |
| C14 | H37 | 1.089995 |
| C14 | H36 | 1.091665 |
| C15 | C16 | 1.390737 |
| C15 | C17 | 1.388981 |
| C16 | H38 | 1.084110 |
| C16 | C18 | 1.386575 |
| C17 | C19 | 1.387668 |
| C17 | H39 | 1.082862 |
| C18 | C20 | 1.390808 |
| C19 | H40 | 1.082296 |
| C19 | C20 | 1.386002 |
| C20 | H41 | 1.082435 |
| C21 | C22 | 1.389904 |
| C21 | C23 | 1.387157 |
| C22 | C24 | 1.387059 |
| C22 | H42 | 1.083065 |
| C23 | C25 | 1.387925 |
| C23 | H43 | 1.082875 |
| C24 | C26 | 1.389002 |
| C24 | H44 | 1.082442 |
| C25 | H45 | 1.082394 |
| C25 | C26 | 1.387664 |
| C26 | H46 | 1.082071 |
Solvation input
| CPCM Dielectric | -0.02638777Eh |
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 | -1958.45033281 | Eh |
| Nuclear Repulsion | 2441.03249904 | Eh |
| Electronic Energy | -4399.48283185 | Eh |
| One Electron Energy | -7536.31569572 | Eh |
| Two Electron Energy | 3136.83286386 | Eh |
| Potential Energy | -3911.01824855 | Eh |
| Kinetic Energy | 1952.56791574 | Eh |
| Virial Ratio | 2.00301266 | |
| Dispersion correction | -0.021369817 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.69088 | 25.81540 | -0.87547 |
| y | -4.70568 | 4.21270 | -0.49298 |
| z | 12.78106 | -11.50502 | 1.27604 |
| μ [Debye] | 4.12819 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45033281 | Eh |
| Final Single Point Energy | -1958.47170263 | |
| CPCM Dielectric | -0.02638777 | Eh |
| Nuclear Repulsion | 2441.03249904 | Eh |
| Dispersion correction | -0.021369817 | Eh |
Report data
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