GENERAL INFO
| Title: | Permethrin_trans_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461340 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C21H20Cl2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C13 | 1.721188 |
| Cl2 | C13 | 1.723323 |
| O3 | C14 | 1.421088 |
| O3 | C12 | 1.334606 |
| O4 | C12 | 1.205887 |
| O5 | C18 | 1.367526 |
| O5 | C21 | 1.367530 |
| C6 | C7 | 1.504107 |
| C6 | C8 | 1.514376 |
| C6 | C10 | 1.508873 |
| C6 | C9 | 1.509256 |
| C7 | C11 | 1.467742 |
| C7 | H27 | 1.084127 |
| C7 | C8 | 1.514026 |
| C8 | H28 | 1.084355 |
| C8 | C12 | 1.477523 |
| C9 | H30 | 1.091400 |
| C9 | H31 | 1.091483 |
| C9 | H29 | 1.089285 |
| C10 | H34 | 1.087820 |
| C10 | H33 | 1.092004 |
| C10 | H32 | 1.091463 |
| C11 | C13 | 1.327254 |
| C11 | H35 | 1.083647 |
| C14 | H36 | 1.090114 |
| C14 | C15 | 1.505503 |
| C14 | H37 | 1.092162 |
| C15 | C16 | 1.387643 |
| C15 | C17 | 1.393918 |
| C16 | H38 | 1.082951 |
| C16 | C18 | 1.391205 |
| C17 | C19 | 1.384113 |
| C17 | H39 | 1.083604 |
| C18 | C20 | 1.384653 |
| C19 | C20 | 1.388005 |
| C19 | H40 | 1.082294 |
| C20 | H41 | 1.082644 |
| C21 | C23 | 1.390078 |
| C21 | C22 | 1.388353 |
| C22 | H42 | 1.082934 |
| C22 | C24 | 1.387422 |
| C23 | C25 | 1.387736 |
| C23 | H43 | 1.082991 |
| C24 | H44 | 1.082506 |
| C24 | C26 | 1.388117 |
| C25 | H45 | 1.082534 |
| C25 | C26 | 1.388451 |
| C26 | H46 | 1.082068 |
Solvation input
| CPCM Dielectric | -0.02568749Eh |
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 | -1958.45014664 | Eh |
| Nuclear Repulsion | 2535.91430398 | Eh |
| Electronic Energy | -4494.36445061 | Eh |
| One Electron Energy | -7725.41996604 | Eh |
| Two Electron Energy | 3231.05551543 | Eh |
| Potential Energy | -3911.00667192 | Eh |
| Kinetic Energy | 1952.55652529 | Eh |
| Virial Ratio | 2.00301841 | |
| Dispersion correction | -0.025249376 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.55846 | 20.06532 | -0.49313 |
| y | 29.48470 | -28.94772 | 0.53698 |
| z | -0.80835 | -0.23037 | -1.03872 |
| μ [Debye] | 3.22564 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45014664 | Eh |
| Final Single Point Energy | -1958.47539601 | |
| CPCM Dielectric | -0.02568749 | Eh |
| Nuclear Repulsion | 2535.91430398 | Eh |
| Dispersion correction | -0.025249376 | Eh |
Report data
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