GENERAL INFO
| Title: | Permethrin_trans_CONF514_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461364 |
| 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 | 1.721755 |
| Cl2 | C13 | 1.722878 |
| O3 | C14 | 1.436802 |
| O3 | C12 | 1.329161 |
| O4 | C12 | 1.208264 |
| O5 | C21 | 1.367454 |
| O5 | C18 | 1.364397 |
| C6 | C7 | 1.502508 |
| C6 | C9 | 1.509799 |
| C6 | C10 | 1.508894 |
| C6 | C8 | 1.514350 |
| C7 | C11 | 1.467234 |
| C7 | H27 | 1.083859 |
| C7 | C8 | 1.516441 |
| C8 | H28 | 1.084428 |
| C8 | C12 | 1.479543 |
| C9 | H29 | 1.089614 |
| C9 | H31 | 1.091737 |
| C9 | H30 | 1.091378 |
| C10 | H32 | 1.091595 |
| C10 | H34 | 1.087583 |
| C10 | H33 | 1.091820 |
| C11 | H35 | 1.083519 |
| C11 | C13 | 1.327350 |
| C14 | H36 | 1.092135 |
| C14 | C15 | 1.498106 |
| C14 | H37 | 1.091415 |
| C15 | C16 | 1.390327 |
| C15 | C17 | 1.391210 |
| C16 | H38 | 1.083636 |
| C16 | C18 | 1.389797 |
| C17 | H39 | 1.083190 |
| C17 | C19 | 1.386280 |
| C18 | C20 | 1.388678 |
| C19 | C20 | 1.386198 |
| C19 | H40 | 1.082222 |
| C20 | H41 | 1.082895 |
| C21 | C23 | 1.388556 |
| C21 | C22 | 1.389965 |
| C22 | H42 | 1.082780 |
| C22 | C24 | 1.387811 |
| C23 | C25 | 1.387100 |
| C23 | H43 | 1.083058 |
| C24 | H44 | 1.082481 |
| C24 | C26 | 1.388311 |
| C25 | H45 | 1.082460 |
| C25 | C26 | 1.388026 |
| C26 | H46 | 1.082029 |
Solvation input
| CPCM Dielectric | -0.02577105Eh |
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 | -1958.45076461 | Eh |
| Nuclear Repulsion | 2374.63727813 | Eh |
| Electronic Energy | -4333.08804274 | Eh |
| One Electron Energy | -7402.70237425 | Eh |
| Two Electron Energy | 3069.61433152 | Eh |
| Potential Energy | -3911.00775249 | Eh |
| Kinetic Energy | 1952.55698788 | Eh |
| Virial Ratio | 2.00301849 | |
| Dispersion correction | -0.020383110 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.17788 | 32.09975 | -1.07813 |
| y | 4.22978 | -4.32330 | -0.09353 |
| z | 5.21938 | -4.37103 | 0.84836 |
| μ [Debye] | 3.49516 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45076461 | Eh |
| Final Single Point Energy | -1958.47114772 | |
| CPCM Dielectric | -0.02577105 | Eh |
| Nuclear Repulsion | 2374.63727813 | Eh |
| Dispersion correction | -0.020383110 | Eh |
Report data
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