GENERAL INFO
| Title: | Permethrin_trans_CONF137_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461287 |
| 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 | 1.722290 |
| Cl2 | C13 | 1.723551 |
| O3 | C14 | 1.436933 |
| O3 | C12 | 1.326234 |
| O4 | C12 | 1.208677 |
| O5 | C21 | 1.368596 |
| O5 | C18 | 1.365644 |
| C6 | C10 | 1.510386 |
| C6 | C8 | 1.514128 |
| C6 | C9 | 1.509584 |
| C6 | C7 | 1.504717 |
| C7 | C8 | 1.515498 |
| C7 | C11 | 1.467838 |
| C7 | H27 | 1.083075 |
| C8 | H28 | 1.084554 |
| C8 | C12 | 1.479729 |
| C9 | H30 | 1.089388 |
| C9 | H31 | 1.091488 |
| C9 | H29 | 1.091549 |
| C10 | H32 | 1.091672 |
| C10 | H34 | 1.087388 |
| C10 | H33 | 1.092021 |
| C11 | C13 | 1.327061 |
| C11 | H35 | 1.083713 |
| C14 | H37 | 1.089003 |
| C14 | C15 | 1.501839 |
| C14 | H36 | 1.090340 |
| C15 | C17 | 1.390403 |
| C15 | C16 | 1.392408 |
| C16 | H38 | 1.084131 |
| C16 | C18 | 1.388186 |
| C17 | C19 | 1.387600 |
| C17 | H39 | 1.081972 |
| C18 | C20 | 1.388824 |
| C19 | C20 | 1.385359 |
| C19 | H40 | 1.082236 |
| C20 | H41 | 1.082819 |
| C21 | C22 | 1.387272 |
| C21 | C23 | 1.389625 |
| C22 | C24 | 1.387943 |
| C22 | H42 | 1.082872 |
| C23 | H43 | 1.082748 |
| C23 | C25 | 1.387060 |
| C24 | H44 | 1.082271 |
| C24 | C26 | 1.387760 |
| C25 | C26 | 1.388763 |
| C25 | H45 | 1.082428 |
| C26 | H46 | 1.081995 |
Solvation input
| CPCM Dielectric | -0.02571453Eh |
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 | -1958.44789622 | Eh |
| Nuclear Repulsion | 2525.24532666 | Eh |
| Electronic Energy | -4483.69322289 | Eh |
| One Electron Energy | -7703.56107033 | Eh |
| Two Electron Energy | 3219.86784745 | Eh |
| Potential Energy | -3911.01550129 | Eh |
| Kinetic Energy | 1952.56760507 | Eh |
| Virial Ratio | 2.00301157 | |
| Dispersion correction | -0.024602231 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.86251 | 23.12686 | 0.26435 |
| y | 18.38977 | -17.61446 | 0.77531 |
| z | -15.10258 | 14.74944 | -0.35314 |
| μ [Debye] | 2.26733 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44789622 | Eh |
| Final Single Point Energy | -1958.47249845 | |
| CPCM Dielectric | -0.02571453 | Eh |
| Nuclear Repulsion | 2525.24532666 | Eh |
| Dispersion correction | -0.024602231 | Eh |
Report data
This HTML file
