GENERAL INFO
| Title: | Cypermethrin_beta_CONF453_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457300 |
| 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 | 1.721267 |
| Cl2 | C14 | 1.722823 |
| O3 | C13 | 1.340733 |
| O3 | C15 | 1.423561 |
| O4 | C13 | 1.204141 |
| O5 | C23 | 1.371478 |
| O5 | C20 | 1.362222 |
| N6 | C17 | 1.148330 |
| C7 | C10 | 1.510664 |
| C7 | C8 | 1.502373 |
| C7 | C9 | 1.517380 |
| C7 | C11 | 1.510432 |
| C8 | C9 | 1.519328 |
| C8 | C12 | 1.468327 |
| C8 | H29 | 1.083480 |
| C9 | H30 | 1.084212 |
| C9 | C13 | 1.472949 |
| C10 | H31 | 1.091865 |
| C10 | H33 | 1.086832 |
| C10 | H32 | 1.091955 |
| C11 | H34 | 1.089197 |
| C11 | H35 | 1.091698 |
| C11 | H36 | 1.091363 |
| C12 | C14 | 1.326900 |
| C12 | H37 | 1.083580 |
| C15 | H38 | 1.093659 |
| C15 | C17 | 1.466086 |
| C15 | C16 | 1.506729 |
| C16 | C18 | 1.389646 |
| C16 | C19 | 1.388311 |
| C18 | C20 | 1.388320 |
| C18 | H39 | 1.083702 |
| C19 | H40 | 1.082824 |
| C19 | C21 | 1.387387 |
| C20 | C22 | 1.389162 |
| C21 | H41 | 1.081908 |
| C21 | C22 | 1.385236 |
| C22 | H42 | 1.082696 |
| C23 | C24 | 1.389442 |
| C23 | C25 | 1.386635 |
| C24 | C26 | 1.387079 |
| C24 | H43 | 1.083289 |
| C25 | H44 | 1.082886 |
| C25 | C27 | 1.388308 |
| C26 | C28 | 1.388944 |
| C26 | H45 | 1.082494 |
| C27 | H46 | 1.082412 |
| C27 | C28 | 1.387621 |
| C28 | H47 | 1.082086 |
Solvation input
| CPCM Dielectric | -0.03326694Eh |
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 | -2050.68439188 | Eh |
| Nuclear Repulsion | 2778.50878705 | Eh |
| Electronic Energy | -4829.19317893 | Eh |
| One Electron Energy | -8331.37156436 | Eh |
| Two Electron Energy | 3502.17838543 | Eh |
| Potential Energy | -4095.15347358 | Eh |
| Kinetic Energy | 2044.46908170 | Eh |
| Virial Ratio | 2.00304006 | |
| Dispersion correction | -0.025698977 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.76522 | -0.23773 | -2.00294 |
| y | 26.78385 | -24.52394 | 2.25992 |
| z | 27.05654 | -26.18803 | 0.86851 |
| μ [Debye] | 7.98679 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68439188 | Eh |
| Final Single Point Energy | -2050.71009086 | |
| CPCM Dielectric | -0.03326694 | Eh |
| Nuclear Repulsion | 2778.50878705 | Eh |
| Dispersion correction | -0.025698977 | Eh |
Report data
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