GENERAL INFO
| Title: | Permethrin_trans_CONF490_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/411003 |
| 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 | 1.721755 |
| Cl2 | C13 | 1.723449 |
| O3 | C14 | 1.429579 |
| O3 | C12 | 1.329590 |
| O4 | C12 | 1.207812 |
| O5 | C21 | 1.368051 |
| O5 | C18 | 1.365268 |
| C6 | C10 | 1.509623 |
| C6 | C9 | 1.510400 |
| C6 | C8 | 1.514866 |
| C6 | C7 | 1.501575 |
| C7 | C8 | 1.519507 |
| C7 | H27 | 1.084108 |
| C7 | C11 | 1.466905 |
| C8 | H28 | 1.084325 |
| C8 | C12 | 1.477688 |
| C9 | H31 | 1.091488 |
| C9 | H30 | 1.089303 |
| C9 | H29 | 1.091711 |
| C10 | H33 | 1.092348 |
| C10 | H32 | 1.092138 |
| C10 | H34 | 1.087660 |
| C11 | C13 | 1.327238 |
| C11 | H35 | 1.083585 |
| C14 | H36 | 1.092161 |
| C14 | C15 | 1.500339 |
| C14 | H37 | 1.093760 |
| C15 | C17 | 1.392600 |
| C15 | C16 | 1.389671 |
| C16 | H38 | 1.084043 |
| C16 | C18 | 1.390125 |
| C17 | C19 | 1.386455 |
| C17 | H39 | 1.082485 |
| C18 | C20 | 1.386806 |
| C19 | C20 | 1.387143 |
| C19 | H40 | 1.082482 |
| C20 | H41 | 1.082839 |
| C21 | C23 | 1.388050 |
| C21 | C22 | 1.390320 |
| C22 | H42 | 1.083095 |
| C22 | C24 | 1.387543 |
| C23 | C25 | 1.387583 |
| C23 | H43 | 1.083173 |
| C24 | C26 | 1.388902 |
| C24 | H44 | 1.082600 |
| C25 | H45 | 1.082586 |
| C25 | C26 | 1.388156 |
| C26 | H46 | 1.082084 |
Solvation input
| CPCM Dielectric | -0.02540956Eh |
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 | -1958.45030167 | Eh |
| Nuclear Repulsion | 2356.33960929 | Eh |
| Electronic Energy | -4314.78991096 | Eh |
| One Electron Energy | -7366.00265174 | Eh |
| Two Electron Energy | 3051.21274078 | Eh |
| Potential Energy | -3910.99354714 | Eh |
| Kinetic Energy | 1952.54324547 | Eh |
| Virial Ratio | 2.00302531 | |
| Dispersion correction | -0.020429766 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.20514 | 32.81511 | -1.39003 |
| y | 8.85986 | -9.35477 | -0.49491 |
| z | -10.29723 | 10.37774 | 0.08052 |
| μ [Debye] | 3.75601 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45030167 | Eh |
| Final Single Point Energy | -1958.47073144 | |
| CPCM Dielectric | -0.02540956 | Eh |
| Nuclear Repulsion | 2356.33960929 | Eh |
| Dispersion correction | -0.020429766 | Eh |
Report data
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