GENERAL INFO
| Title: | Cypermethrin_beta_CONF20_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457208 |
| 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 | 1.720617 |
| Cl2 | C14 | 1.722831 |
| O3 | C15 | 1.423895 |
| O3 | C13 | 1.344588 |
| O4 | C13 | 1.203460 |
| O5 | C20 | 1.360643 |
| O5 | C23 | 1.369825 |
| N6 | C17 | 1.148454 |
| C7 | C10 | 1.508678 |
| C7 | C8 | 1.497337 |
| C7 | C9 | 1.515442 |
| C7 | C11 | 1.510064 |
| C8 | H29 | 1.083960 |
| C8 | C9 | 1.525639 |
| C8 | C12 | 1.466933 |
| C9 | H30 | 1.083687 |
| C9 | C13 | 1.472291 |
| C10 | H32 | 1.091554 |
| C10 | H33 | 1.087401 |
| C10 | H31 | 1.091449 |
| C11 | H34 | 1.091567 |
| C11 | H35 | 1.091198 |
| C11 | H36 | 1.089448 |
| C12 | H37 | 1.083089 |
| C12 | C14 | 1.327355 |
| C15 | C16 | 1.511739 |
| C15 | C17 | 1.464097 |
| C15 | H38 | 1.094930 |
| C16 | C19 | 1.385368 |
| C16 | C18 | 1.390213 |
| C18 | H39 | 1.083188 |
| C18 | C20 | 1.387242 |
| C19 | C21 | 1.388382 |
| C19 | H40 | 1.082355 |
| C20 | C22 | 1.391284 |
| C21 | H41 | 1.081961 |
| C21 | C22 | 1.383717 |
| C22 | H42 | 1.082750 |
| C23 | C24 | 1.387419 |
| C23 | C25 | 1.390165 |
| C24 | H43 | 1.082685 |
| C24 | C26 | 1.387604 |
| C25 | H44 | 1.083167 |
| C25 | C27 | 1.387396 |
| C26 | H45 | 1.082213 |
| C26 | C28 | 1.387301 |
| C27 | H46 | 1.081652 |
| C27 | C28 | 1.388373 |
| C28 | H47 | 1.081950 |
Solvation input
| CPCM Dielectric | -0.03133599Eh |
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 | -2050.68551703 | Eh |
| Nuclear Repulsion | 2899.51724122 | Eh |
| Electronic Energy | -4950.20275824 | Eh |
| One Electron Energy | -8574.23694547 | Eh |
| Two Electron Energy | 3624.03418723 | Eh |
| Potential Energy | -4095.15759607 | Eh |
| Kinetic Energy | 2044.47207904 | Eh |
| Virial Ratio | 2.00303914 | |
| Dispersion correction | -0.027362826 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.86621 | -7.04504 | -1.17883 |
| y | -14.91067 | 13.79148 | -1.11919 |
| z | -9.66634 | 10.07095 | 0.40462 |
| μ [Debye] | 4.25775 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68551703 | Eh |
| Final Single Point Energy | -2050.71287985 | |
| CPCM Dielectric | -0.03133599 | Eh |
| Nuclear Repulsion | 2899.51724122 | Eh |
| Dispersion correction | -0.027362826 | Eh |
Report data
This HTML file
