GENERAL INFO
| Title: | Cypermethrin_beta_CONF235_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457402 |
| 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 | 1.721337 |
| Cl2 | C14 | 1.722680 |
| O3 | C15 | 1.422018 |
| O3 | C13 | 1.344780 |
| O4 | C13 | 1.205555 |
| O5 | C23 | 1.375808 |
| O5 | C20 | 1.366517 |
| N6 | C17 | 1.150223 |
| C7 | C9 | 1.515880 |
| C7 | C10 | 1.508538 |
| C7 | C11 | 1.509871 |
| C7 | C8 | 1.498837 |
| C8 | C9 | 1.521859 |
| C8 | H29 | 1.083936 |
| C8 | C12 | 1.466877 |
| C9 | H30 | 1.083641 |
| C9 | C13 | 1.470467 |
| C10 | H33 | 1.091189 |
| C10 | H32 | 1.087188 |
| C10 | H31 | 1.091138 |
| C11 | H36 | 1.090891 |
| C11 | H34 | 1.088844 |
| C11 | H35 | 1.091167 |
| C12 | C14 | 1.326847 |
| C12 | H37 | 1.083230 |
| C15 | C16 | 1.510962 |
| C15 | H38 | 1.094909 |
| C15 | C17 | 1.463638 |
| C16 | C18 | 1.385589 |
| C16 | C19 | 1.389845 |
| C18 | C20 | 1.388565 |
| C18 | H39 | 1.083379 |
| C19 | H40 | 1.082611 |
| C19 | C21 | 1.385708 |
| C20 | C22 | 1.388722 |
| C21 | C22 | 1.387935 |
| C21 | H41 | 1.081647 |
| C22 | H42 | 1.082203 |
| C23 | C24 | 1.389138 |
| C23 | C25 | 1.386050 |
| C24 | H43 | 1.082856 |
| C24 | C26 | 1.387166 |
| C25 | H44 | 1.082493 |
| C25 | C27 | 1.388445 |
| C26 | H45 | 1.082025 |
| C26 | C28 | 1.389164 |
| C27 | H46 | 1.082051 |
| C27 | C28 | 1.387721 |
| C28 | H47 | 1.081710 |
Solvation input
| CPCM Dielectric | -0.03734739Eh |
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 | -2050.67279821 | Eh |
| Nuclear Repulsion | 2695.22554135 | Eh |
| Electronic Energy | -4745.89833956 | Eh |
| One Electron Energy | -8166.05501282 | Eh |
| Two Electron Energy | 3420.15667326 | Eh |
| Potential Energy | -4095.12562370 | Eh |
| Kinetic Energy | 2044.45282548 | Eh |
| Virial Ratio | 2.00304237 | |
| Dispersion correction | -0.022812812 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.53365 | -14.75256 | -1.21891 |
| y | 0.90056 | -1.19657 | -0.29601 |
| z | 15.43925 | -15.38229 | 0.05696 |
| μ [Debye] | 3.19156 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67279821 | Eh |
| Final Single Point Energy | -2050.69561103 | |
| CPCM Dielectric | -0.03734739 | Eh |
| Nuclear Repulsion | 2695.22554135 | Eh |
| Dispersion correction | -0.022812812 | Eh |
Report data
This HTML file
