GENERAL INFO
| Title: | Permethrin_trans_CONF155_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461295 |
| 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 | 1.722451 |
| Cl2 | C13 | 1.723297 |
| O3 | C12 | 1.325733 |
| O3 | C14 | 1.438015 |
| O4 | C12 | 1.208216 |
| O5 | C18 | 1.365235 |
| O5 | C21 | 1.369312 |
| C6 | C9 | 1.508836 |
| C6 | C7 | 1.507294 |
| C6 | C8 | 1.514490 |
| C6 | C10 | 1.509442 |
| C7 | C11 | 1.469518 |
| C7 | C8 | 1.509809 |
| C7 | H27 | 1.083550 |
| C8 | H28 | 1.085027 |
| C8 | C12 | 1.480761 |
| C9 | H30 | 1.091811 |
| C9 | H31 | 1.089505 |
| C9 | H29 | 1.091601 |
| C10 | H32 | 1.088100 |
| C10 | H33 | 1.091829 |
| C10 | H34 | 1.092097 |
| C11 | H35 | 1.083776 |
| C11 | C13 | 1.326652 |
| C14 | H37 | 1.088935 |
| C14 | C15 | 1.501961 |
| C14 | H36 | 1.090316 |
| C15 | C17 | 1.390863 |
| C15 | C16 | 1.392380 |
| C16 | C18 | 1.388215 |
| C16 | H38 | 1.084001 |
| C17 | C19 | 1.387882 |
| C17 | H39 | 1.081879 |
| C18 | C20 | 1.389000 |
| C19 | C20 | 1.385437 |
| C19 | H40 | 1.082245 |
| C20 | H41 | 1.082826 |
| C21 | C23 | 1.386929 |
| C21 | C22 | 1.389627 |
| C22 | H42 | 1.082981 |
| C22 | C24 | 1.386968 |
| C23 | C25 | 1.388407 |
| C23 | H43 | 1.082912 |
| C24 | C26 | 1.389119 |
| C24 | H44 | 1.082565 |
| C25 | C26 | 1.387596 |
| C25 | H45 | 1.082399 |
| C26 | H46 | 1.082102 |
Solvation input
| CPCM Dielectric | -0.02542602Eh |
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 | -1958.44762170 | Eh |
| Nuclear Repulsion | 2541.31968633 | Eh |
| Electronic Energy | -4499.76730803 | Eh |
| One Electron Energy | -7735.72256265 | Eh |
| Two Electron Energy | 3235.95525462 | Eh |
| Potential Energy | -3911.01255191 | Eh |
| Kinetic Energy | 1952.56493021 | Eh |
| Virial Ratio | 2.00301280 | |
| Dispersion correction | -0.024879999 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.60705 | 24.77524 | 0.16819 |
| y | 11.25625 | -10.74961 | 0.50663 |
| z | -14.31938 | 14.02279 | -0.29659 |
| μ [Debye] | 1.55223 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.4476217 | Eh |
| Final Single Point Energy | -1958.4725017 | |
| CPCM Dielectric | -0.02542602 | Eh |
| Nuclear Repulsion | 2541.31968633 | Eh |
| Dispersion correction | -0.024879999 | Eh |
Report data
This HTML file
