GENERAL INFO
| Title: | Cypermethrin_theta_CONF104_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421537 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721290 |
| Cl2 | C14 | 1.722701 |
| O3 | C15 | 1.416632 |
| O3 | C13 | 1.345216 |
| O4 | C13 | 1.202756 |
| O5 | C20 | 1.362925 |
| O5 | C23 | 1.369399 |
| N6 | C17 | 1.148562 |
| C7 | C8 | 1.501976 |
| C7 | C9 | 1.518294 |
| C7 | C10 | 1.508174 |
| C7 | C11 | 1.509470 |
| C8 | H29 | 1.084134 |
| C8 | C12 | 1.468633 |
| C8 | C9 | 1.514018 |
| C9 | H30 | 1.084288 |
| C9 | C13 | 1.472318 |
| C10 | H32 | 1.091525 |
| C10 | H33 | 1.087790 |
| C10 | H31 | 1.091983 |
| C11 | H36 | 1.089430 |
| C11 | H35 | 1.091411 |
| C11 | H34 | 1.091606 |
| C12 | C14 | 1.326864 |
| C12 | H37 | 1.083662 |
| C15 | C16 | 1.514373 |
| C15 | C17 | 1.465468 |
| C15 | H38 | 1.095431 |
| C16 | C19 | 1.389186 |
| C16 | C18 | 1.387258 |
| C18 | C20 | 1.389251 |
| C18 | H39 | 1.083926 |
| C19 | H40 | 1.082043 |
| C19 | C21 | 1.386849 |
| C20 | C22 | 1.387744 |
| C21 | H41 | 1.081965 |
| C21 | C22 | 1.385884 |
| C22 | H42 | 1.082683 |
| C23 | C25 | 1.389736 |
| C23 | C24 | 1.387768 |
| C24 | C26 | 1.387421 |
| C24 | H43 | 1.082909 |
| C25 | C27 | 1.387457 |
| C25 | H44 | 1.082955 |
| C26 | C28 | 1.387864 |
| C26 | H45 | 1.082457 |
| C27 | C28 | 1.388461 |
| C27 | H46 | 1.082387 |
| C28 | H47 | 1.081976 |
Solvation input
| CPCM Dielectric | -0.03196469Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68648377 | Eh |
| Nuclear Repulsion | 2666.97528379 | Eh |
| Electronic Energy | -4717.66176756 | Eh |
| One Electron Energy | -8109.16939132 | Eh |
| Two Electron Energy | 3391.50762376 | Eh |
| Potential Energy | -4095.15072297 | Eh |
| Kinetic Energy | 2044.46423920 | Eh |
| Virial Ratio | 2.00304346 | |
| Dispersion correction | -0.023541645 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.20071 | 24.42875 | -0.77196 |
| y | 26.50753 | -26.64695 | -0.13943 |
| z | -5.09476 | 3.95322 | -1.14154 |
| μ [Debye] | 3.52063 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68648377 | Eh |
| Final Single Point Energy | -2050.71002542 | |
| CPCM Dielectric | -0.03196469 | Eh |
| Nuclear Repulsion | 2666.97528379 | Eh |
| Dispersion correction | -0.023541645 | Eh |
Report data
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