GENERAL INFO
| Title: | Cypermethrin_beta_CONF266_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457410 |
| 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 | 1.721249 |
| Cl2 | C14 | 1.722291 |
| O3 | C15 | 1.416945 |
| O3 | C13 | 1.348793 |
| O4 | C13 | 1.204354 |
| O5 | C23 | 1.372652 |
| O5 | C20 | 1.364536 |
| N6 | C17 | 1.150173 |
| C7 | C10 | 1.508747 |
| C7 | C9 | 1.519531 |
| C7 | C11 | 1.508463 |
| C7 | C8 | 1.503622 |
| C8 | C12 | 1.468384 |
| C8 | H29 | 1.084143 |
| C8 | C9 | 1.511399 |
| C9 | H30 | 1.084390 |
| C9 | C13 | 1.470204 |
| C10 | H31 | 1.091486 |
| C10 | H33 | 1.087984 |
| C10 | H32 | 1.091205 |
| C11 | H36 | 1.088943 |
| C11 | H34 | 1.091292 |
| C11 | H35 | 1.090969 |
| C12 | H37 | 1.083625 |
| C12 | C14 | 1.326814 |
| C15 | C16 | 1.516329 |
| C15 | H38 | 1.093407 |
| C15 | C17 | 1.466671 |
| C16 | C19 | 1.387994 |
| C16 | C18 | 1.388500 |
| C18 | H39 | 1.083127 |
| C18 | C20 | 1.387301 |
| C19 | C21 | 1.387807 |
| C19 | H40 | 1.082307 |
| C20 | C22 | 1.389462 |
| C21 | C22 | 1.386112 |
| C21 | H41 | 1.081729 |
| C22 | H42 | 1.082016 |
| C23 | C24 | 1.388836 |
| C23 | C25 | 1.387155 |
| C24 | H43 | 1.082773 |
| C24 | C26 | 1.387965 |
| C25 | H44 | 1.082668 |
| C25 | C27 | 1.387467 |
| C26 | C28 | 1.388717 |
| C26 | H45 | 1.082066 |
| C27 | C28 | 1.388002 |
| C27 | H46 | 1.082116 |
| C28 | H47 | 1.081740 |
Solvation input
| CPCM Dielectric | -0.04017354Eh |
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 | -2050.67145640 | Eh |
| Nuclear Repulsion | 2729.83727069 | Eh |
| Electronic Energy | -4780.50872708 | Eh |
| One Electron Energy | -8235.36049167 | Eh |
| Two Electron Energy | 3454.85176458 | Eh |
| Potential Energy | -4095.11889301 | Eh |
| Kinetic Energy | 2044.44743661 | Eh |
| Virial Ratio | 2.00304435 | |
| Dispersion correction | -0.024889662 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.01259 | -9.64461 | -0.63202 |
| y | 38.07690 | -35.95732 | 2.11958 |
| z | 21.89042 | -18.90515 | 2.98527 |
| μ [Debye] | 9.44370 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6714564 | Eh |
| Final Single Point Energy | -2050.69634606 | |
| CPCM Dielectric | -0.04017354 | Eh |
| Nuclear Repulsion | 2729.83727069 | Eh |
| Dispersion correction | -0.024889662 | Eh |
Report data
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