GENERAL INFO
| Title: | Cypermethrin_beta_CONF97_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457337 |
| 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 | 1.721421 |
| Cl2 | C14 | 1.719174 |
| O3 | C15 | 1.426204 |
| O3 | C13 | 1.346352 |
| O4 | C13 | 1.204493 |
| O5 | C23 | 1.372682 |
| O5 | C20 | 1.359404 |
| N6 | C17 | 1.148197 |
| C7 | C8 | 1.487186 |
| C7 | C9 | 1.520366 |
| C7 | C10 | 1.508980 |
| C7 | C11 | 1.509426 |
| C8 | H29 | 1.087283 |
| C8 | C12 | 1.478807 |
| C8 | C9 | 1.519415 |
| C9 | H30 | 1.083769 |
| C9 | C13 | 1.469440 |
| C10 | H32 | 1.087269 |
| C10 | H33 | 1.091443 |
| C10 | H31 | 1.091797 |
| C11 | H34 | 1.090253 |
| C11 | H36 | 1.090800 |
| C11 | H35 | 1.091613 |
| C12 | C14 | 1.325660 |
| C12 | H37 | 1.083560 |
| C15 | C17 | 1.463848 |
| C15 | H38 | 1.094141 |
| C15 | C16 | 1.510125 |
| C16 | C18 | 1.393066 |
| C16 | C19 | 1.386427 |
| C18 | C20 | 1.387505 |
| C18 | H39 | 1.082713 |
| C19 | H40 | 1.082525 |
| C19 | C21 | 1.389387 |
| C20 | C22 | 1.391816 |
| C21 | C22 | 1.382038 |
| C21 | H41 | 1.081902 |
| C22 | H42 | 1.082792 |
| C23 | C24 | 1.388659 |
| C23 | C25 | 1.385478 |
| C24 | H43 | 1.083041 |
| C24 | C26 | 1.386786 |
| C25 | C27 | 1.388531 |
| C25 | H44 | 1.082566 |
| C26 | H45 | 1.082192 |
| C26 | C28 | 1.389031 |
| C27 | H46 | 1.082147 |
| C27 | C28 | 1.387258 |
| C28 | H47 | 1.082078 |
Solvation input
| CPCM Dielectric | -0.02817321Eh |
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 | -2050.68305505 | Eh |
| Nuclear Repulsion | 2901.06970607 | Eh |
| Electronic Energy | -4951.75276111 | Eh |
| One Electron Energy | -8577.94582431 | Eh |
| Two Electron Energy | 3626.19306320 | Eh |
| Potential Energy | -4095.15850649 | Eh |
| Kinetic Energy | 2044.47545144 | Eh |
| Virial Ratio | 2.00303628 | |
| Dispersion correction | -0.026712339 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.46639 | -2.26127 | -1.79488 |
| y | -11.15154 | 11.07047 | -0.08107 |
| z | 18.38335 | -18.15319 | 0.23016 |
| μ [Debye] | 4.60419 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68305505 | Eh |
| Final Single Point Energy | -2050.70976738 | |
| CPCM Dielectric | -0.02817321 | Eh |
| Nuclear Repulsion | 2901.06970607 | Eh |
| Dispersion correction | -0.026712339 | Eh |
Report data
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