GENERAL INFO
| Title: | Cypermethrin_zeta_CONF224_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458260 |
| 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 | 1.721575 |
| Cl2 | C14 | 1.722830 |
| O3 | C13 | 1.344935 |
| O3 | C15 | 1.426989 |
| O4 | C13 | 1.205603 |
| O5 | C20 | 1.365570 |
| O5 | C23 | 1.377083 |
| N6 | C17 | 1.149884 |
| C7 | C8 | 1.498825 |
| C7 | C10 | 1.509296 |
| C7 | C11 | 1.509923 |
| C7 | C9 | 1.515158 |
| C8 | H29 | 1.083983 |
| C8 | C12 | 1.466738 |
| C8 | C9 | 1.522191 |
| C9 | H30 | 1.083687 |
| C9 | C13 | 1.470852 |
| C10 | H31 | 1.087006 |
| C10 | H33 | 1.091146 |
| C10 | H32 | 1.091161 |
| C11 | H36 | 1.088986 |
| C11 | H35 | 1.090935 |
| C11 | H34 | 1.091231 |
| C12 | C14 | 1.327028 |
| C12 | H37 | 1.083424 |
| C15 | C17 | 1.463122 |
| C15 | H38 | 1.093621 |
| C15 | C16 | 1.507498 |
| C16 | C19 | 1.388065 |
| C16 | C18 | 1.389723 |
| C18 | C20 | 1.386615 |
| C18 | H39 | 1.084452 |
| C19 | C21 | 1.387356 |
| C19 | H40 | 1.082005 |
| C20 | C22 | 1.391168 |
| C21 | H41 | 1.081598 |
| C21 | C22 | 1.385885 |
| C22 | H42 | 1.082119 |
| C23 | C25 | 1.385448 |
| C23 | C24 | 1.388475 |
| C24 | H43 | 1.082987 |
| C24 | C26 | 1.386936 |
| C25 | C27 | 1.388846 |
| C25 | H44 | 1.082517 |
| C26 | C28 | 1.389392 |
| C26 | H45 | 1.081990 |
| C27 | H46 | 1.082003 |
| C27 | C28 | 1.387583 |
| C28 | H47 | 1.081750 |
Solvation input
| CPCM Dielectric | -0.03574060Eh |
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 | -2050.67282774 | Eh |
| Nuclear Repulsion | 2648.08287867 | Eh |
| Electronic Energy | -4698.75570641 | Eh |
| One Electron Energy | -8071.53141962 | Eh |
| Two Electron Energy | 3372.77571321 | Eh |
| Potential Energy | -4095.12480158 | Eh |
| Kinetic Energy | 2044.45197383 | Eh |
| Virial Ratio | 2.00304280 | |
| Dispersion correction | -0.022549235 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.50524 | 3.17905 | -1.32619 |
| y | -38.09478 | 36.96934 | -1.12544 |
| z | 23.68189 | -21.28503 | 2.39686 |
| μ [Debye] | 7.52747 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67282774 | Eh |
| Final Single Point Energy | -2050.69537698 | |
| CPCM Dielectric | -0.0357406 | Eh |
| Nuclear Repulsion | 2648.08287867 | Eh |
| Dispersion correction | -0.022549235 | Eh |
Report data
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