GENERAL INFO
| Title: | Cypermethrin_beta_CONF19_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457374 |
| 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 | 1.721001 |
| Cl2 | C14 | 1.722799 |
| O3 | C13 | 1.345727 |
| O3 | C15 | 1.423996 |
| O4 | C13 | 1.205733 |
| O5 | C20 | 1.365311 |
| O5 | C23 | 1.374817 |
| N6 | C17 | 1.149904 |
| C7 | C10 | 1.508680 |
| C7 | C8 | 1.496333 |
| C7 | C9 | 1.515430 |
| C7 | C11 | 1.509759 |
| C8 | H29 | 1.083803 |
| C8 | C9 | 1.526072 |
| C8 | C12 | 1.466597 |
| C9 | H30 | 1.083607 |
| C9 | C13 | 1.470066 |
| C10 | H32 | 1.091043 |
| C10 | H33 | 1.087030 |
| C10 | H31 | 1.091174 |
| C11 | H34 | 1.091297 |
| C11 | H35 | 1.090856 |
| C11 | H36 | 1.089030 |
| C12 | H37 | 1.083277 |
| C12 | C14 | 1.327229 |
| C15 | H38 | 1.094563 |
| C15 | C17 | 1.462968 |
| C15 | C16 | 1.511280 |
| C16 | C19 | 1.385409 |
| C16 | C18 | 1.390566 |
| C18 | H39 | 1.083178 |
| C18 | C20 | 1.386789 |
| C19 | C21 | 1.388337 |
| C19 | H40 | 1.082206 |
| C20 | C22 | 1.390949 |
| C21 | H41 | 1.081549 |
| C21 | C22 | 1.384045 |
| C22 | H42 | 1.082485 |
| C23 | C25 | 1.386963 |
| C23 | C24 | 1.389968 |
| C24 | H43 | 1.083201 |
| C24 | C26 | 1.387623 |
| C25 | H44 | 1.082557 |
| C25 | C27 | 1.387949 |
| C26 | H45 | 1.081538 |
| C26 | C28 | 1.388850 |
| C27 | H46 | 1.081946 |
| C27 | C28 | 1.387525 |
| C28 | H47 | 1.081648 |
Solvation input
| CPCM Dielectric | -0.03697973Eh |
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 | -2050.67269477 | Eh |
| Nuclear Repulsion | 2901.20202323 | Eh |
| Electronic Energy | -4951.87471801 | Eh |
| One Electron Energy | -8577.63154225 | Eh |
| Two Electron Energy | 3625.75682424 | Eh |
| Potential Energy | -4095.12572160 | Eh |
| Kinetic Energy | 2044.45302682 | Eh |
| Virial Ratio | 2.00304222 | |
| Dispersion correction | -0.027370199 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.15027 | -6.46705 | -1.31678 |
| y | -14.64956 | 13.49106 | -1.15850 |
| z | -10.67570 | 10.92726 | 0.25156 |
| μ [Debye] | 4.50359 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67269477 | Eh |
| Final Single Point Energy | -2050.70006497 | |
| CPCM Dielectric | -0.03697973 | Eh |
| Nuclear Repulsion | 2901.20202323 | Eh |
| Dispersion correction | -0.027370199 | Eh |
Report data
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