GENERAL INFO
| Title: | Cypermethrin_zeta_CONF60_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458315 |
| 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 | 1.722429 |
| Cl2 | C14 | 1.722372 |
| O3 | C15 | 1.420329 |
| O3 | C13 | 1.345249 |
| O4 | C13 | 1.204564 |
| O5 | C20 | 1.368592 |
| O5 | C23 | 1.373613 |
| N6 | C17 | 1.150001 |
| C7 | C11 | 1.508926 |
| C7 | C8 | 1.505037 |
| C7 | C10 | 1.509274 |
| C7 | C9 | 1.518151 |
| C8 | C12 | 1.467996 |
| C8 | H29 | 1.083981 |
| C8 | C9 | 1.510522 |
| C9 | H30 | 1.084476 |
| C9 | C13 | 1.471440 |
| C10 | H32 | 1.088009 |
| C10 | H31 | 1.091100 |
| C10 | H33 | 1.091806 |
| C11 | H36 | 1.088824 |
| C11 | H34 | 1.091200 |
| C11 | H35 | 1.090971 |
| C12 | C14 | 1.326493 |
| C12 | H37 | 1.083804 |
| C15 | C16 | 1.512320 |
| C15 | H38 | 1.095307 |
| C15 | C17 | 1.463926 |
| C16 | C19 | 1.386051 |
| C16 | C18 | 1.388959 |
| C18 | C20 | 1.384837 |
| C18 | H39 | 1.083502 |
| C19 | H40 | 1.082475 |
| C19 | C21 | 1.388359 |
| C20 | C22 | 1.390629 |
| C21 | C22 | 1.385698 |
| C21 | H41 | 1.081625 |
| C22 | H42 | 1.082568 |
| C23 | C25 | 1.387035 |
| C23 | C24 | 1.389941 |
| C24 | H43 | 1.083354 |
| C24 | C26 | 1.387851 |
| C25 | H44 | 1.083010 |
| C25 | C27 | 1.387761 |
| C26 | C28 | 1.388825 |
| C26 | H45 | 1.082400 |
| C27 | H46 | 1.082176 |
| C27 | C28 | 1.388539 |
| C28 | H47 | 1.081803 |
Solvation input
| CPCM Dielectric | -0.03797321Eh |
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 | -2050.67252526 | Eh |
| Nuclear Repulsion | 2750.89904673 | Eh |
| Electronic Energy | -4801.57157199 | Eh |
| One Electron Energy | -8276.90170406 | Eh |
| Two Electron Energy | 3475.33013207 | Eh |
| Potential Energy | -4095.12030940 | Eh |
| Kinetic Energy | 2044.44778414 | Eh |
| Virial Ratio | 2.00304471 | |
| Dispersion correction | -0.025605047 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.65675 | -3.74466 | -1.08791 |
| y | -38.55115 | 37.34104 | -1.21011 |
| z | -0.34893 | 1.19001 | 0.84108 |
| μ [Debye] | 4.65595 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67252526 | Eh |
| Final Single Point Energy | -2050.69813031 | |
| CPCM Dielectric | -0.03797321 | Eh |
| Nuclear Repulsion | 2750.89904673 | Eh |
| Dispersion correction | -0.025605047 | Eh |
Report data
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