GENERAL INFO
| Title: | Permethrin_trans_CONF52_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/410996 |
| 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 | 1.721840 |
| Cl2 | C13 | 1.724024 |
| O3 | C14 | 1.429262 |
| O3 | C12 | 1.332341 |
| O4 | C12 | 1.207073 |
| O5 | C21 | 1.367378 |
| O5 | C18 | 1.368082 |
| C6 | C7 | 1.503010 |
| C6 | C10 | 1.509513 |
| C6 | C8 | 1.514416 |
| C6 | C9 | 1.509841 |
| C7 | H27 | 1.084316 |
| C7 | C8 | 1.516860 |
| C7 | C11 | 1.467832 |
| C8 | H28 | 1.084329 |
| C8 | C12 | 1.477410 |
| C9 | H30 | 1.089516 |
| C9 | H29 | 1.091623 |
| C9 | H31 | 1.091629 |
| C10 | H33 | 1.091775 |
| C10 | H34 | 1.091998 |
| C10 | H32 | 1.087244 |
| C11 | C13 | 1.326842 |
| C11 | H35 | 1.083570 |
| C14 | C15 | 1.502467 |
| C14 | H36 | 1.089995 |
| C14 | H37 | 1.091272 |
| C15 | C17 | 1.389645 |
| C15 | C16 | 1.391205 |
| C16 | H38 | 1.083981 |
| C16 | C18 | 1.387715 |
| C17 | C19 | 1.387494 |
| C17 | H39 | 1.082943 |
| C18 | C20 | 1.387474 |
| C19 | C20 | 1.386232 |
| C19 | H40 | 1.082224 |
| C20 | H41 | 1.082655 |
| C21 | C23 | 1.387995 |
| C21 | C22 | 1.390131 |
| C22 | H42 | 1.083111 |
| C22 | C24 | 1.387606 |
| C23 | C25 | 1.387384 |
| C23 | H43 | 1.082819 |
| C24 | H44 | 1.082710 |
| C24 | C26 | 1.388644 |
| C25 | H45 | 1.082409 |
| C25 | C26 | 1.388126 |
| C26 | H46 | 1.081944 |
Solvation input
| CPCM Dielectric | -0.02623198Eh |
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 | -1958.44973428 | Eh |
| Nuclear Repulsion | 2516.41082638 | Eh |
| Electronic Energy | -4474.86056066 | Eh |
| One Electron Energy | -7686.22565271 | Eh |
| Two Electron Energy | 3211.36509205 | Eh |
| Potential Energy | -3911.01266783 | Eh |
| Kinetic Energy | 1952.56293355 | Eh |
| Virial Ratio | 2.00301491 | |
| Dispersion correction | -0.024261508 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.60606 | 16.89300 | 0.28694 |
| y | 29.78568 | -28.46998 | 1.31570 |
| z | 13.50463 | -13.74206 | -0.23742 |
| μ [Debye] | 3.47564 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44973428 | Eh |
| Final Single Point Energy | -1958.47399578 | |
| CPCM Dielectric | -0.02623198 | Eh |
| Nuclear Repulsion | 2516.41082638 | Eh |
| Dispersion correction | -0.024261508 | Eh |
Report data
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