GENERAL INFO
| Title: | Cypermethrin_beta_CONF367_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457443 |
| 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 | 1.721157 |
| Cl2 | C14 | 1.722711 |
| O3 | C15 | 1.422305 |
| O3 | C13 | 1.345895 |
| O4 | C13 | 1.206254 |
| O5 | C23 | 1.373884 |
| O5 | C20 | 1.367459 |
| N6 | C17 | 1.150401 |
| C7 | C11 | 1.509550 |
| C7 | C8 | 1.498234 |
| C7 | C10 | 1.508692 |
| C7 | C9 | 1.515311 |
| C8 | C12 | 1.466794 |
| C8 | H29 | 1.084191 |
| C8 | C9 | 1.523741 |
| C9 | H30 | 1.083729 |
| C9 | C13 | 1.469638 |
| C10 | H32 | 1.091229 |
| C10 | H33 | 1.086813 |
| C10 | H31 | 1.091203 |
| C11 | H36 | 1.090849 |
| C11 | H34 | 1.089051 |
| C11 | H35 | 1.091170 |
| C12 | C14 | 1.326753 |
| C12 | H37 | 1.083133 |
| C15 | C17 | 1.468019 |
| C15 | H38 | 1.093810 |
| C15 | C16 | 1.505559 |
| C16 | C19 | 1.390274 |
| C16 | C18 | 1.386253 |
| C18 | H39 | 1.083291 |
| C18 | C20 | 1.387996 |
| C19 | C21 | 1.385603 |
| C19 | H40 | 1.082839 |
| C20 | C22 | 1.387801 |
| C21 | C22 | 1.388363 |
| C21 | H41 | 1.081570 |
| C22 | H42 | 1.082489 |
| C23 | C24 | 1.389248 |
| C23 | C25 | 1.386991 |
| C24 | C26 | 1.387854 |
| C24 | H43 | 1.082731 |
| C25 | H44 | 1.082571 |
| C25 | C27 | 1.387656 |
| C26 | H45 | 1.082109 |
| C26 | C28 | 1.388568 |
| C27 | H46 | 1.081983 |
| C27 | C28 | 1.388100 |
| C28 | H47 | 1.081684 |
Solvation input
| CPCM Dielectric | -0.03853411Eh |
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 | -2050.67370584 | Eh |
| Nuclear Repulsion | 2623.95149622 | Eh |
| Electronic Energy | -4674.62520206 | Eh |
| One Electron Energy | -8023.13441452 | Eh |
| Two Electron Energy | 3348.50921246 | Eh |
| Potential Energy | -4095.12538417 | Eh |
| Kinetic Energy | 2044.45167833 | Eh |
| Virial Ratio | 2.00304337 | |
| Dispersion correction | -0.021918253 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.51778 | -24.43916 | -0.92138 |
| y | 10.30791 | -8.64907 | 1.65885 |
| z | -11.84475 | 9.80636 | -2.03839 |
| μ [Debye] | 7.07869 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67370584 | Eh |
| Final Single Point Energy | -2050.69562409 | |
| CPCM Dielectric | -0.03853411 | Eh |
| Nuclear Repulsion | 2623.95149622 | Eh |
| Dispersion correction | -0.021918253 | Eh |
Report data
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