GENERAL INFO
| Title: | Cypermethrin_zeta_CONF156_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420937 |
| 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 | 1.721168 |
| Cl2 | C14 | 1.722758 |
| O3 | C15 | 1.420228 |
| O3 | C13 | 1.345072 |
| O4 | C13 | 1.205300 |
| O5 | C23 | 1.375152 |
| O5 | C20 | 1.366482 |
| N6 | C17 | 1.149993 |
| C7 | C11 | 1.509007 |
| C7 | C9 | 1.518388 |
| C7 | C8 | 1.501728 |
| C7 | C10 | 1.509003 |
| C8 | C12 | 1.467815 |
| C8 | H29 | 1.084055 |
| C8 | C9 | 1.514706 |
| C9 | C13 | 1.470333 |
| C9 | H30 | 1.083954 |
| C10 | H31 | 1.091692 |
| C10 | H32 | 1.091133 |
| C10 | H33 | 1.087455 |
| C11 | H35 | 1.091382 |
| C11 | H34 | 1.089116 |
| C11 | H36 | 1.091146 |
| C12 | C14 | 1.326695 |
| C12 | H37 | 1.083552 |
| C15 | H38 | 1.095271 |
| C15 | C17 | 1.463769 |
| C15 | C16 | 1.512306 |
| C16 | C19 | 1.389731 |
| C16 | C18 | 1.385539 |
| C18 | H39 | 1.083493 |
| C18 | C20 | 1.388462 |
| C19 | C21 | 1.386123 |
| C19 | H40 | 1.082144 |
| C20 | C22 | 1.388828 |
| C21 | H41 | 1.081666 |
| C21 | C22 | 1.387433 |
| C22 | H42 | 1.082139 |
| C23 | C24 | 1.389405 |
| C23 | C25 | 1.386445 |
| C24 | C26 | 1.387200 |
| C24 | H43 | 1.082764 |
| C25 | C27 | 1.388236 |
| C25 | H44 | 1.082532 |
| C26 | C28 | 1.389183 |
| C26 | H45 | 1.082093 |
| C27 | H46 | 1.082021 |
| C27 | C28 | 1.387755 |
| C28 | H47 | 1.081735 |
Solvation input
| CPCM Dielectric | -0.03801403Eh |
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 | -2050.67276956 | Eh |
| Nuclear Repulsion | 2649.62489457 | Eh |
| Electronic Energy | -4700.29766413 | Eh |
| One Electron Energy | -8074.68820433 | Eh |
| Two Electron Energy | 3374.39054021 | Eh |
| Potential Energy | -4095.12415576 | Eh |
| Kinetic Energy | 2044.45138621 | Eh |
| Virial Ratio | 2.00304306 | |
| Dispersion correction | -0.023369704 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.21109 | -7.94561 | -0.73451 |
| y | -39.51638 | 38.48124 | -1.03515 |
| z | -15.95723 | 14.14369 | -1.81354 |
| μ [Debye] | 5.62650 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67276956 | Eh |
| Final Single Point Energy | -2050.69613926 | |
| CPCM Dielectric | -0.03801403 | Eh |
| Nuclear Repulsion | 2649.62489457 | Eh |
| Dispersion correction | -0.023369704 | Eh |
Report data
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