GENERAL INFO
| Title: | Cypermethrin_theta_CONF147_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457820 |
| 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 | 1.719631 |
| Cl2 | C14 | 1.719466 |
| O3 | C15 | 1.417548 |
| O3 | C13 | 1.346742 |
| O4 | C13 | 1.205640 |
| O5 | C23 | 1.376363 |
| O5 | C20 | 1.369611 |
| N6 | C17 | 1.150266 |
| C7 | C10 | 1.508499 |
| C7 | C8 | 1.488250 |
| C7 | C9 | 1.523380 |
| C7 | C11 | 1.509183 |
| C8 | H29 | 1.087445 |
| C8 | C9 | 1.513687 |
| C8 | C12 | 1.479448 |
| C9 | H30 | 1.083534 |
| C9 | C13 | 1.467453 |
| C10 | H32 | 1.091177 |
| C10 | H31 | 1.090865 |
| C10 | H33 | 1.087118 |
| C11 | H35 | 1.091303 |
| C11 | H36 | 1.090314 |
| C11 | H34 | 1.091296 |
| C12 | H37 | 1.084112 |
| C12 | C14 | 1.325031 |
| C15 | C16 | 1.512708 |
| C15 | C17 | 1.463900 |
| C15 | H38 | 1.094873 |
| C16 | C18 | 1.388236 |
| C16 | C19 | 1.387952 |
| C18 | C20 | 1.387806 |
| C18 | H39 | 1.083172 |
| C19 | H40 | 1.082427 |
| C19 | C21 | 1.387218 |
| C20 | C22 | 1.387757 |
| C21 | C22 | 1.386168 |
| C21 | H41 | 1.081611 |
| C22 | H42 | 1.082355 |
| C23 | C24 | 1.389307 |
| C23 | C25 | 1.386372 |
| C24 | H43 | 1.083043 |
| C24 | C26 | 1.387243 |
| C25 | C27 | 1.388635 |
| C25 | H44 | 1.082531 |
| C26 | H45 | 1.082177 |
| C26 | C28 | 1.389187 |
| C27 | H46 | 1.082076 |
| C27 | C28 | 1.387800 |
| C28 | H47 | 1.081742 |
Solvation input
| CPCM Dielectric | -0.03671774Eh |
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 | -2050.67009093 | Eh |
| Nuclear Repulsion | 2849.43882596 | Eh |
| Electronic Energy | -4900.10891690 | Eh |
| One Electron Energy | -8474.17661002 | Eh |
| Two Electron Energy | 3574.06769312 | Eh |
| Potential Energy | -4095.13867059 | Eh |
| Kinetic Energy | 2044.46857966 | Eh |
| Virial Ratio | 2.00303331 | |
| Dispersion correction | -0.027356578 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.92429 | -0.52164 | 1.40266 |
| y | 23.88208 | -23.94333 | -0.06125 |
| z | 28.79675 | -26.42853 | 2.36821 |
| μ [Debye] | 6.99785 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67009093 | Eh |
| Final Single Point Energy | -2050.69744751 | |
| CPCM Dielectric | -0.03671774 | Eh |
| Nuclear Repulsion | 2849.43882596 | Eh |
| Dispersion correction | -0.027356578 | Eh |
Report data
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