GENERAL INFO
| Title: | Cypermethrin_beta_CONF325_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421906 |
| 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 | 1.721566 |
| Cl2 | C14 | 1.722621 |
| O3 | C13 | 1.339453 |
| O3 | C15 | 1.425375 |
| O4 | C13 | 1.204540 |
| O5 | C20 | 1.361656 |
| O5 | C23 | 1.369660 |
| N6 | C17 | 1.147994 |
| C7 | C10 | 1.509562 |
| C7 | C9 | 1.515501 |
| C7 | C11 | 1.508955 |
| C7 | C8 | 1.505803 |
| C8 | C9 | 1.512239 |
| C8 | C12 | 1.468729 |
| C8 | H29 | 1.083234 |
| C9 | H30 | 1.084711 |
| C9 | C13 | 1.476266 |
| C10 | H31 | 1.091944 |
| C10 | H33 | 1.088161 |
| C10 | H32 | 1.091590 |
| C11 | H35 | 1.091526 |
| C11 | H34 | 1.091704 |
| C11 | H36 | 1.089415 |
| C12 | H37 | 1.083687 |
| C12 | C14 | 1.327123 |
| C15 | C16 | 1.508489 |
| C15 | C17 | 1.464179 |
| C15 | H38 | 1.093804 |
| C16 | C19 | 1.387369 |
| C16 | C18 | 1.391204 |
| C18 | C20 | 1.386900 |
| C18 | H39 | 1.084207 |
| C19 | C21 | 1.388276 |
| C19 | H40 | 1.082269 |
| C20 | C22 | 1.390570 |
| C21 | H41 | 1.081929 |
| C21 | C22 | 1.384064 |
| C22 | H42 | 1.082767 |
| C23 | C25 | 1.389881 |
| C23 | C24 | 1.387396 |
| C24 | H43 | 1.082926 |
| C24 | C26 | 1.387629 |
| C25 | H44 | 1.083019 |
| C25 | C27 | 1.387382 |
| C26 | H45 | 1.082430 |
| C26 | C28 | 1.387864 |
| C27 | H46 | 1.082478 |
| C27 | C28 | 1.388818 |
| C28 | H47 | 1.082031 |
Solvation input
| CPCM Dielectric | -0.03131310Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68450141 | Eh |
| Nuclear Repulsion | 2777.06868768 | Eh |
| Electronic Energy | -4827.75318909 | Eh |
| One Electron Energy | -8329.43119189 | Eh |
| Two Electron Energy | 3501.67800280 | Eh |
| Potential Energy | -4095.14912300 | Eh |
| Kinetic Energy | 2044.46462159 | Eh |
| Virial Ratio | 2.00304230 | |
| Dispersion correction | -0.025159955 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.93961 | -17.71806 | 0.22156 |
| y | 13.88795 | -14.15628 | -0.26833 |
| z | 23.67375 | -21.78823 | 1.88551 |
| μ [Debye] | 4.87353 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68450141 | Eh |
| Final Single Point Energy | -2050.70966136 | |
| CPCM Dielectric | -0.0313131 | Eh |
| Nuclear Repulsion | 2777.06868768 | Eh |
| Dispersion correction | -0.025159955 | Eh |
Report data
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