GENERAL INFO
| Title: | Permethrin_trans_CONF163_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/411064 |
| 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 | 1.721411 |
| Cl2 | C13 | 1.724644 |
| O3 | C14 | 1.424207 |
| O3 | C12 | 1.325380 |
| O4 | C12 | 1.208768 |
| O5 | C21 | 1.368901 |
| O5 | C18 | 1.365342 |
| C6 | C10 | 1.509618 |
| C6 | C9 | 1.510107 |
| C6 | C7 | 1.502867 |
| C6 | C8 | 1.514638 |
| C7 | H27 | 1.083097 |
| C7 | C11 | 1.467977 |
| C7 | C8 | 1.517242 |
| C8 | H28 | 1.084257 |
| C8 | C12 | 1.478465 |
| C9 | H31 | 1.089236 |
| C9 | H29 | 1.091348 |
| C9 | H30 | 1.091658 |
| C10 | H32 | 1.091841 |
| C10 | H34 | 1.087769 |
| C10 | H33 | 1.091954 |
| C11 | H35 | 1.083593 |
| C11 | C13 | 1.327318 |
| C14 | H37 | 1.094242 |
| C14 | H36 | 1.092290 |
| C14 | C15 | 1.501881 |
| C15 | C17 | 1.392099 |
| C15 | C16 | 1.390031 |
| C16 | H38 | 1.082303 |
| C16 | C18 | 1.390805 |
| C17 | H39 | 1.083330 |
| C17 | C19 | 1.385510 |
| C18 | C20 | 1.386934 |
| C19 | H40 | 1.082272 |
| C19 | C20 | 1.386304 |
| C20 | H41 | 1.082734 |
| C21 | C23 | 1.389911 |
| C21 | C22 | 1.387294 |
| C22 | C24 | 1.388107 |
| C22 | H42 | 1.082916 |
| C23 | H43 | 1.083037 |
| C23 | C25 | 1.386970 |
| C24 | C26 | 1.387697 |
| C24 | H44 | 1.082398 |
| C25 | H45 | 1.082287 |
| C25 | C26 | 1.389236 |
| C26 | H46 | 1.082066 |
Solvation input
| CPCM Dielectric | -0.02581857Eh |
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 | -1958.44809248 | Eh |
| Nuclear Repulsion | 2601.36162580 | Eh |
| Electronic Energy | -4559.80971828 | Eh |
| One Electron Energy | -7855.88917827 | Eh |
| Two Electron Energy | 3296.07945999 | Eh |
| Potential Energy | -3911.00929271 | Eh |
| Kinetic Energy | 1952.56120023 | Eh |
| Virial Ratio | 2.00301496 | |
| Dispersion correction | -0.024801221 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.91997 | 19.81067 | -0.10930 |
| y | -9.25205 | 9.14868 | -0.10337 |
| z | -12.73367 | 12.11246 | -0.62122 |
| μ [Debye] | 1.62465 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44809248 | Eh |
| Final Single Point Energy | -1958.4728937 | |
| CPCM Dielectric | -0.02581857 | Eh |
| Nuclear Repulsion | 2601.3616258 | Eh |
| Dispersion correction | -0.024801221 | Eh |
Report data
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