GENERAL INFO
| Title: | Cypermethrin_beta_CONF244_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421776 |
| 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 | 1.720964 |
| Cl2 | C14 | 1.722255 |
| O3 | C15 | 1.414366 |
| O3 | C13 | 1.349065 |
| O4 | C13 | 1.204655 |
| O5 | C20 | 1.365146 |
| O5 | C23 | 1.373621 |
| N6 | C17 | 1.150125 |
| C7 | C8 | 1.500555 |
| C7 | C11 | 1.508964 |
| C7 | C10 | 1.508414 |
| C7 | C9 | 1.518790 |
| C8 | C12 | 1.467582 |
| C8 | H29 | 1.084204 |
| C8 | C9 | 1.515578 |
| C9 | C13 | 1.469023 |
| C9 | H30 | 1.083972 |
| C10 | H33 | 1.091546 |
| C10 | H32 | 1.087824 |
| C10 | H31 | 1.090913 |
| C11 | H34 | 1.088845 |
| C11 | H35 | 1.091205 |
| C11 | H36 | 1.090853 |
| C12 | H37 | 1.083366 |
| C12 | C14 | 1.326505 |
| C15 | C16 | 1.517765 |
| C15 | H38 | 1.093504 |
| C15 | C17 | 1.468582 |
| C16 | C18 | 1.389243 |
| C16 | C19 | 1.389192 |
| C18 | H39 | 1.083104 |
| C18 | C20 | 1.389263 |
| C19 | H40 | 1.081692 |
| C19 | C21 | 1.387313 |
| C20 | C22 | 1.388376 |
| C21 | C22 | 1.383998 |
| C21 | H41 | 1.081649 |
| C22 | H42 | 1.082317 |
| C23 | C25 | 1.389405 |
| C23 | C24 | 1.387385 |
| C24 | H43 | 1.082709 |
| C24 | C26 | 1.387528 |
| C25 | C27 | 1.387729 |
| C25 | H44 | 1.082737 |
| C26 | H45 | 1.082150 |
| C26 | C28 | 1.388100 |
| C27 | H46 | 1.082081 |
| C27 | C28 | 1.388814 |
| C28 | H47 | 1.081704 |
Solvation input
| CPCM Dielectric | -0.04077730Eh |
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 | -2050.67135521 | Eh |
| Nuclear Repulsion | 2713.33175115 | Eh |
| Electronic Energy | -4764.00310636 | Eh |
| One Electron Energy | -8202.76970988 | Eh |
| Two Electron Energy | 3438.76660352 | Eh |
| Potential Energy | -4095.11627099 | Eh |
| Kinetic Energy | 2044.44491578 | Eh |
| Virial Ratio | 2.00304554 | |
| Dispersion correction | -0.024324969 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.71104 | -25.43933 | 2.27171 |
| y | 13.80655 | -15.73585 | -1.92930 |
| z | 17.37410 | -16.30509 | 1.06901 |
| μ [Debye] | 8.04818 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67135521 | Eh |
| Final Single Point Energy | -2050.69568018 | |
| CPCM Dielectric | -0.0407773 | Eh |
| Nuclear Repulsion | 2713.33175115 | Eh |
| Dispersion correction | -0.024324969 | Eh |
Report data
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