GENERAL INFO
| Title: | Cypermethrin_zeta_CONF88_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458338 |
| 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 | 1.721461 |
| Cl2 | C14 | 1.722079 |
| O3 | C13 | 1.344607 |
| O3 | C15 | 1.423547 |
| O4 | C13 | 1.205643 |
| O5 | C20 | 1.366654 |
| O5 | C23 | 1.374882 |
| N6 | C17 | 1.150122 |
| C7 | C9 | 1.518160 |
| C7 | C8 | 1.500524 |
| C7 | C10 | 1.508138 |
| C7 | C11 | 1.508951 |
| C8 | C9 | 1.515466 |
| C8 | H29 | 1.084138 |
| C8 | C12 | 1.467421 |
| C9 | H30 | 1.083980 |
| C9 | C13 | 1.470851 |
| C10 | H32 | 1.090925 |
| C10 | H31 | 1.091198 |
| C10 | H33 | 1.087086 |
| C11 | H35 | 1.088967 |
| C11 | H34 | 1.090910 |
| C11 | H36 | 1.091370 |
| C12 | C14 | 1.326849 |
| C12 | H37 | 1.083805 |
| C15 | C17 | 1.463777 |
| C15 | H38 | 1.094925 |
| C15 | C16 | 1.509705 |
| C16 | C19 | 1.386423 |
| C16 | C18 | 1.390367 |
| C18 | H39 | 1.083767 |
| C18 | C20 | 1.386689 |
| C19 | C21 | 1.388207 |
| C19 | H40 | 1.082099 |
| C20 | C22 | 1.390048 |
| C21 | H41 | 1.081580 |
| C21 | C22 | 1.384465 |
| C22 | H42 | 1.082438 |
| C23 | C25 | 1.389686 |
| C23 | C24 | 1.386763 |
| C24 | C26 | 1.388050 |
| C24 | H43 | 1.082725 |
| C25 | C27 | 1.387544 |
| C25 | H44 | 1.082867 |
| C26 | H45 | 1.082114 |
| C26 | C28 | 1.388029 |
| C27 | H46 | 1.082224 |
| C27 | C28 | 1.389013 |
| C28 | H47 | 1.081721 |
Solvation input
| CPCM Dielectric | -0.03640247Eh |
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 | -2050.67315078 | Eh |
| Nuclear Repulsion | 2717.93693075 | Eh |
| Electronic Energy | -4768.61008153 | Eh |
| One Electron Energy | -8211.32323352 | Eh |
| Two Electron Energy | 3442.71315200 | Eh |
| Potential Energy | -4095.12613276 | Eh |
| Kinetic Energy | 2044.45298198 | Eh |
| Virial Ratio | 2.00304246 | |
| Dispersion correction | -0.023642828 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.15830 | -4.71856 | -0.56026 |
| y | -33.75483 | 33.32167 | -0.43316 |
| z | 17.56689 | -16.28671 | 1.28017 |
| μ [Debye] | 3.71865 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67315078 | Eh |
| Final Single Point Energy | -2050.6967936 | |
| CPCM Dielectric | -0.03640247 | Eh |
| Nuclear Repulsion | 2717.93693075 | Eh |
| Dispersion correction | -0.023642828 | Eh |
Report data
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