GENERAL INFO
| Title: | Cypermethrin_beta_CONF25_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457406 |
| 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 | 1.720989 |
| Cl2 | C14 | 1.723372 |
| O3 | C15 | 1.421966 |
| O3 | C13 | 1.345243 |
| O4 | C13 | 1.205461 |
| O5 | C20 | 1.367856 |
| O5 | C23 | 1.375509 |
| N6 | C17 | 1.150073 |
| C7 | C9 | 1.517264 |
| C7 | C10 | 1.508615 |
| C7 | C8 | 1.499041 |
| C7 | C11 | 1.509798 |
| C8 | C9 | 1.520334 |
| C8 | H29 | 1.083976 |
| C8 | C12 | 1.466638 |
| C9 | H30 | 1.083695 |
| C9 | C13 | 1.471422 |
| C10 | H33 | 1.087244 |
| C10 | H32 | 1.091128 |
| C10 | H31 | 1.091235 |
| C11 | H35 | 1.090819 |
| C11 | H36 | 1.088835 |
| C11 | H34 | 1.091188 |
| C12 | H37 | 1.083213 |
| C12 | C14 | 1.326748 |
| C15 | C16 | 1.510914 |
| C15 | H38 | 1.094788 |
| C15 | C17 | 1.463679 |
| C16 | C19 | 1.386331 |
| C16 | C18 | 1.389127 |
| C18 | H39 | 1.083549 |
| C18 | C20 | 1.387168 |
| C19 | H40 | 1.082334 |
| C19 | C21 | 1.387544 |
| C20 | C22 | 1.389243 |
| C21 | H41 | 1.081583 |
| C21 | C22 | 1.385364 |
| C22 | H42 | 1.082378 |
| C23 | C25 | 1.386426 |
| C23 | C24 | 1.389644 |
| C24 | C26 | 1.386672 |
| C24 | H43 | 1.082911 |
| C25 | H44 | 1.082585 |
| C25 | C27 | 1.388344 |
| C26 | H45 | 1.081369 |
| C26 | C28 | 1.388970 |
| C27 | H46 | 1.082012 |
| C27 | C28 | 1.387777 |
| C28 | H47 | 1.081674 |
Solvation input
| CPCM Dielectric | -0.03693172Eh |
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 | -2050.67320723 | Eh |
| Nuclear Repulsion | 2868.45703410 | Eh |
| Electronic Energy | -4919.13024134 | Eh |
| One Electron Energy | -8512.14529463 | Eh |
| Two Electron Energy | 3593.01505330 | Eh |
| Potential Energy | -4095.12563533 | Eh |
| Kinetic Energy | 2044.45242810 | Eh |
| Virial Ratio | 2.00304276 | |
| Dispersion correction | -0.026569042 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.56335 | -10.61181 | -1.04845 |
| y | -12.99068 | 11.80047 | -1.19022 |
| z | -8.32951 | 8.61523 | 0.28573 |
| μ [Debye] | 4.09656 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67320723 | Eh |
| Final Single Point Energy | -2050.69977627 | |
| CPCM Dielectric | -0.03693172 | Eh |
| Nuclear Repulsion | 2868.4570341 | Eh |
| Dispersion correction | -0.026569042 | Eh |
Report data
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