GENERAL INFO
| Title: | Cypermethrin_theta_CONF124_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457658 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.720368 |
| Cl2 | C14 | 1.719481 |
| O3 | C13 | 1.345799 |
| O3 | C15 | 1.420714 |
| O4 | C13 | 1.204083 |
| O5 | C20 | 1.362398 |
| O5 | C23 | 1.369276 |
| N6 | C17 | 1.148485 |
| C7 | C10 | 1.508102 |
| C7 | C11 | 1.509401 |
| C7 | C8 | 1.487394 |
| C7 | C9 | 1.522208 |
| C8 | H29 | 1.087471 |
| C8 | C12 | 1.479144 |
| C8 | C9 | 1.516240 |
| C9 | H30 | 1.083853 |
| C9 | C13 | 1.467581 |
| C10 | H32 | 1.091679 |
| C10 | H31 | 1.091145 |
| C10 | H33 | 1.087758 |
| C11 | H34 | 1.091882 |
| C11 | H36 | 1.090764 |
| C11 | H35 | 1.091463 |
| C12 | C14 | 1.325743 |
| C12 | H37 | 1.084576 |
| C15 | C16 | 1.513072 |
| C15 | H38 | 1.093133 |
| C15 | C17 | 1.467248 |
| C16 | C18 | 1.386253 |
| C16 | C19 | 1.391322 |
| C18 | H39 | 1.083007 |
| C18 | C20 | 1.389935 |
| C19 | H40 | 1.082614 |
| C19 | C21 | 1.385439 |
| C20 | C22 | 1.387093 |
| C21 | C22 | 1.386232 |
| C21 | H41 | 1.082055 |
| C22 | H42 | 1.082618 |
| C23 | C25 | 1.387233 |
| C23 | C24 | 1.389857 |
| C24 | C26 | 1.387483 |
| C24 | H43 | 1.083078 |
| C25 | H44 | 1.082828 |
| C25 | C27 | 1.387462 |
| C26 | C28 | 1.388484 |
| C26 | H45 | 1.082329 |
| C27 | H46 | 1.082353 |
| C27 | C28 | 1.387569 |
| C28 | H47 | 1.082022 |
Solvation input
| CPCM Dielectric | -0.03116998Eh |
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 | -2050.68232481 | Eh |
| Nuclear Repulsion | 2871.83149746 | Eh |
| Electronic Energy | -4922.51382226 | Eh |
| One Electron Energy | -8520.16413547 | Eh |
| Two Electron Energy | 3597.65031321 | Eh |
| Potential Energy | -4095.17295706 | Eh |
| Kinetic Energy | 2044.49063225 | Eh |
| Virial Ratio | 2.00302848 | |
| Dispersion correction | -0.026781309 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.49308 | -4.14828 | 0.34481 |
| y | 1.30099 | -3.07844 | -1.77745 |
| z | -24.71760 | 25.85631 | 1.13871 |
| μ [Debye] | 5.43664 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68232481 | Eh |
| Final Single Point Energy | -2050.70910611 | |
| CPCM Dielectric | -0.03116998 | Eh |
| Nuclear Repulsion | 2871.83149746 | Eh |
| Dispersion correction | -0.026781309 | Eh |
Report data
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