GENERAL INFO
| Title: | Cypermethrin_beta_CONF187_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457199 |
| 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 | 1.721171 |
| Cl2 | C14 | 1.722398 |
| O3 | C15 | 1.416693 |
| O3 | C13 | 1.346286 |
| O4 | C13 | 1.202518 |
| O5 | C20 | 1.361297 |
| O5 | C23 | 1.370431 |
| N6 | C17 | 1.148339 |
| C7 | C9 | 1.518822 |
| C7 | C11 | 1.508994 |
| C7 | C8 | 1.502485 |
| C7 | C10 | 1.508170 |
| C8 | C9 | 1.512473 |
| C8 | C12 | 1.467704 |
| C8 | H29 | 1.084208 |
| C9 | H30 | 1.084441 |
| C9 | C13 | 1.472319 |
| C10 | H33 | 1.091623 |
| C10 | H32 | 1.087970 |
| C10 | H31 | 1.091434 |
| C11 | H34 | 1.089231 |
| C11 | H35 | 1.091740 |
| C11 | H36 | 1.091269 |
| C12 | H37 | 1.083561 |
| C12 | C14 | 1.326812 |
| C15 | C16 | 1.516567 |
| C15 | C17 | 1.468287 |
| C15 | H38 | 1.093902 |
| C16 | C19 | 1.390706 |
| C16 | C18 | 1.387286 |
| C18 | H39 | 1.083165 |
| C18 | C20 | 1.390636 |
| C19 | H40 | 1.082117 |
| C19 | C21 | 1.386148 |
| C20 | C22 | 1.387550 |
| C21 | C22 | 1.385086 |
| C21 | H41 | 1.082042 |
| C22 | H42 | 1.082629 |
| C23 | C25 | 1.389510 |
| C23 | C24 | 1.386795 |
| C24 | H43 | 1.082919 |
| C24 | C26 | 1.387860 |
| C25 | H44 | 1.082980 |
| C25 | C27 | 1.387009 |
| C26 | C28 | 1.387594 |
| C26 | H45 | 1.082354 |
| C27 | C28 | 1.388755 |
| C27 | H46 | 1.082366 |
| C28 | H47 | 1.082025 |
Solvation input
| CPCM Dielectric | -0.03377771Eh |
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 | -2050.68460131 | Eh |
| Nuclear Repulsion | 2736.26742828 | Eh |
| Electronic Energy | -4786.95202959 | Eh |
| One Electron Energy | -8248.62587300 | Eh |
| Two Electron Energy | 3461.67384341 | Eh |
| Potential Energy | -4095.15724458 | Eh |
| Kinetic Energy | 2044.47264326 | Eh |
| Virial Ratio | 2.00303842 | |
| Dispersion correction | -0.024699277 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.13381 | -24.30621 | 1.82760 |
| y | 12.70951 | -14.58497 | -1.87546 |
| z | 17.74162 | -16.27581 | 1.46582 |
| μ [Debye] | 7.62796 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68460131 | Eh |
| Final Single Point Energy | -2050.70930059 | |
| CPCM Dielectric | -0.03377771 | Eh |
| Nuclear Repulsion | 2736.26742828 | Eh |
| Dispersion correction | -0.024699277 | Eh |
Report data
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