GENERAL INFO
| Title: | Cypermethrin_beta_CONF308_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421754 |
| 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 | 1.719451 |
| Cl2 | C14 | 1.719632 |
| O3 | C13 | 1.346815 |
| O3 | C15 | 1.426987 |
| O4 | C13 | 1.206057 |
| O5 | C23 | 1.376235 |
| O5 | C20 | 1.366093 |
| N6 | C17 | 1.149747 |
| C7 | C9 | 1.521069 |
| C7 | C10 | 1.507793 |
| C7 | C11 | 1.509423 |
| C7 | C8 | 1.486141 |
| C8 | C9 | 1.518378 |
| C8 | H29 | 1.087312 |
| C8 | C12 | 1.478620 |
| C9 | H30 | 1.083581 |
| C9 | C13 | 1.468052 |
| C10 | H33 | 1.087016 |
| C10 | H31 | 1.090741 |
| C10 | H32 | 1.091023 |
| C11 | H34 | 1.091260 |
| C11 | H35 | 1.090753 |
| C11 | H36 | 1.090295 |
| C12 | C14 | 1.325538 |
| C12 | H37 | 1.083519 |
| C15 | C16 | 1.508926 |
| C15 | H38 | 1.094199 |
| C15 | C17 | 1.462759 |
| C16 | C18 | 1.385660 |
| C16 | C19 | 1.390976 |
| C18 | C20 | 1.389351 |
| C18 | H39 | 1.083063 |
| C19 | H40 | 1.082907 |
| C19 | C21 | 1.384505 |
| C20 | C22 | 1.388221 |
| C21 | C22 | 1.388262 |
| C21 | H41 | 1.081604 |
| C22 | H42 | 1.082164 |
| C23 | C24 | 1.388497 |
| C23 | C25 | 1.385445 |
| C24 | H43 | 1.082742 |
| C24 | C26 | 1.387053 |
| C25 | C27 | 1.388645 |
| C25 | H44 | 1.082552 |
| C26 | C28 | 1.389130 |
| C26 | H45 | 1.081957 |
| C27 | H46 | 1.081857 |
| C27 | C28 | 1.387487 |
| C28 | H47 | 1.081717 |
Solvation input
| CPCM Dielectric | -0.03454093Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.66959457 | Eh |
| Nuclear Repulsion | 2826.50595539 | Eh |
| Electronic Energy | -4877.17554995 | Eh |
| One Electron Energy | -8429.16057925 | Eh |
| Two Electron Energy | 3551.98502929 | Eh |
| Potential Energy | -4095.15023785 | Eh |
| Kinetic Energy | 2044.48064328 | Eh |
| Virial Ratio | 2.00302715 | |
| Dispersion correction | -0.026151126 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.42965 | -6.22774 | -1.79809 |
| y | -4.37539 | 4.26682 | -0.10857 |
| z | 14.73326 | -14.58604 | 0.14722 |
| μ [Debye] | 4.59396 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66959457 | Eh |
| Final Single Point Energy | -2050.69574569 | |
| CPCM Dielectric | -0.03454093 | Eh |
| Nuclear Repulsion | 2826.50595539 | Eh |
| Dispersion correction | -0.026151126 | Eh |
Report data
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