GENERAL INFO
| Title: | Cypermethrin_beta_CONF6_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421709 |
| 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 | 1.720908 |
| Cl2 | C14 | 1.721232 |
| O3 | C13 | 1.348361 |
| O3 | C15 | 1.414239 |
| O4 | C13 | 1.204736 |
| O5 | C20 | 1.370456 |
| O5 | C23 | 1.375267 |
| N6 | C17 | 1.149932 |
| C7 | C9 | 1.518025 |
| C7 | C10 | 1.507110 |
| C7 | C8 | 1.500215 |
| C7 | C11 | 1.508756 |
| C8 | C9 | 1.514313 |
| C8 | C12 | 1.471142 |
| C8 | H29 | 1.084782 |
| C9 | C13 | 1.470553 |
| C9 | H30 | 1.084036 |
| C10 | H32 | 1.087425 |
| C10 | H31 | 1.091111 |
| C10 | H33 | 1.091309 |
| C11 | H34 | 1.090948 |
| C11 | H35 | 1.089162 |
| C11 | H36 | 1.090989 |
| C12 | C14 | 1.325781 |
| C12 | H37 | 1.083382 |
| C15 | C16 | 1.516871 |
| C15 | C17 | 1.463752 |
| C15 | H38 | 1.095939 |
| C16 | C19 | 1.390902 |
| C16 | C18 | 1.384483 |
| C18 | H39 | 1.082655 |
| C18 | C20 | 1.389839 |
| C19 | H40 | 1.083069 |
| C19 | C21 | 1.385012 |
| C20 | C22 | 1.384337 |
| C21 | C22 | 1.388311 |
| C21 | H41 | 1.081605 |
| C22 | H42 | 1.082413 |
| C23 | C24 | 1.390247 |
| C23 | C25 | 1.387227 |
| C24 | H43 | 1.082648 |
| C24 | C26 | 1.387621 |
| C25 | C27 | 1.388150 |
| C25 | H44 | 1.082519 |
| C26 | C28 | 1.388536 |
| C26 | H45 | 1.082158 |
| C27 | H46 | 1.081994 |
| C27 | C28 | 1.387644 |
| C28 | H47 | 1.081464 |
Solvation input
| CPCM Dielectric | -0.03621770Eh |
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 | -2050.67242937 | Eh |
| Nuclear Repulsion | 2905.20735588 | Eh |
| Electronic Energy | -4955.87978525 | Eh |
| One Electron Energy | -8585.65070946 | Eh |
| Two Electron Energy | 3629.77092422 | Eh |
| Potential Energy | -4095.12078957 | Eh |
| Kinetic Energy | 2044.44836021 | Eh |
| Virial Ratio | 2.00304438 | |
| Dispersion correction | -0.028838561 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.28894 | -13.09634 | -0.80740 |
| y | -10.84883 | 10.24312 | -0.60571 |
| z | 1.14500 | -0.63237 | 0.51263 |
| μ [Debye] | 2.87748 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67242937 | Eh |
| Final Single Point Energy | -2050.70126793 | |
| CPCM Dielectric | -0.0362177 | Eh |
| Nuclear Repulsion | 2905.20735588 | Eh |
| Dispersion correction | -0.028838561 | Eh |
Report data
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