GENERAL INFO
| Title: | Cypermethrin_beta_CONF52_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457465 |
| 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 | 1.719678 |
| Cl2 | C14 | 1.722073 |
| O3 | C15 | 1.415384 |
| O3 | C13 | 1.335937 |
| O4 | C13 | 1.207472 |
| O5 | C23 | 1.377232 |
| O5 | C20 | 1.368545 |
| N6 | C17 | 1.150624 |
| C7 | C10 | 1.509866 |
| C7 | C11 | 1.509914 |
| C7 | C8 | 1.494552 |
| C7 | C9 | 1.519591 |
| C8 | C9 | 1.525958 |
| C8 | C12 | 1.468206 |
| C8 | H29 | 1.083702 |
| C9 | H30 | 1.083663 |
| C9 | C13 | 1.472013 |
| C10 | H32 | 1.091422 |
| C10 | H33 | 1.087301 |
| C10 | H31 | 1.091233 |
| C11 | H36 | 1.089306 |
| C11 | H35 | 1.090916 |
| C11 | H34 | 1.091248 |
| C12 | H37 | 1.083104 |
| C12 | C14 | 1.327183 |
| C15 | C17 | 1.467651 |
| C15 | C16 | 1.509979 |
| C15 | H38 | 1.094326 |
| C16 | C19 | 1.386705 |
| C16 | C18 | 1.388842 |
| C18 | C20 | 1.386270 |
| C18 | H39 | 1.083053 |
| C19 | C21 | 1.388137 |
| C19 | H40 | 1.082213 |
| C20 | C22 | 1.388786 |
| C21 | H41 | 1.081546 |
| C21 | C22 | 1.385651 |
| C22 | H42 | 1.082352 |
| C23 | C25 | 1.390212 |
| C23 | C24 | 1.386800 |
| C24 | C26 | 1.387971 |
| C24 | H43 | 1.082659 |
| C25 | H44 | 1.082738 |
| C25 | C27 | 1.387642 |
| C26 | C28 | 1.387599 |
| C26 | H45 | 1.082078 |
| C27 | H46 | 1.082568 |
| C27 | C28 | 1.388435 |
| C28 | H47 | 1.081647 |
Solvation input
| CPCM Dielectric | -0.04147782Eh |
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 | -2050.67023401 | Eh |
| Nuclear Repulsion | 2950.46227593 | Eh |
| Electronic Energy | -5001.13250994 | Eh |
| One Electron Energy | -8675.73265093 | Eh |
| Two Electron Energy | 3674.60014099 | Eh |
| Potential Energy | -4095.13094456 | Eh |
| Kinetic Energy | 2044.46071055 | Eh |
| Virial Ratio | 2.00303724 | |
| Dispersion correction | -0.030072071 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.38204 | -9.09771 | -0.71567 |
| y | -3.82133 | 3.96998 | 0.14865 |
| z | 27.95325 | -24.44817 | 3.50508 |
| μ [Debye] | 9.10088 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67023401 | Eh |
| Final Single Point Energy | -2050.70030608 | |
| CPCM Dielectric | -0.04147782 | Eh |
| Nuclear Repulsion | 2950.46227593 | Eh |
| Dispersion correction | -0.030072071 | Eh |
Report data
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