GENERAL INFO
| Title: | Cypermethrin_theta_CONF130_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457812 |
| 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 | 1.721439 |
| Cl2 | C14 | 1.722741 |
| O3 | C13 | 1.344793 |
| O3 | C15 | 1.419953 |
| O4 | C13 | 1.205086 |
| O5 | C23 | 1.374029 |
| O5 | C20 | 1.365762 |
| N6 | C17 | 1.150226 |
| C7 | C10 | 1.508258 |
| C7 | C11 | 1.509015 |
| C7 | C9 | 1.517532 |
| C7 | C8 | 1.501751 |
| C8 | C12 | 1.467828 |
| C8 | H29 | 1.084182 |
| C8 | C9 | 1.515294 |
| C9 | C13 | 1.470590 |
| C9 | H30 | 1.083933 |
| C10 | H32 | 1.087635 |
| C10 | H31 | 1.091165 |
| C10 | H33 | 1.091499 |
| C11 | H35 | 1.091264 |
| C11 | H34 | 1.088943 |
| C11 | H36 | 1.091122 |
| C12 | C14 | 1.326818 |
| C12 | H37 | 1.083550 |
| C15 | C16 | 1.510958 |
| C15 | H38 | 1.095301 |
| C15 | C17 | 1.463933 |
| C16 | C18 | 1.384773 |
| C16 | C19 | 1.390082 |
| C18 | C20 | 1.388806 |
| C18 | H39 | 1.083330 |
| C19 | H40 | 1.082381 |
| C19 | C21 | 1.385925 |
| C20 | C22 | 1.388659 |
| C21 | H41 | 1.081691 |
| C21 | C22 | 1.388148 |
| C22 | H42 | 1.082169 |
| C23 | C25 | 1.386915 |
| C23 | C24 | 1.389041 |
| C24 | H43 | 1.082668 |
| C24 | C26 | 1.387582 |
| C25 | C27 | 1.387912 |
| C25 | H44 | 1.082567 |
| C26 | H45 | 1.082044 |
| C26 | C28 | 1.388953 |
| C27 | H46 | 1.082019 |
| C27 | C28 | 1.388013 |
| C28 | H47 | 1.081664 |
Solvation input
| CPCM Dielectric | -0.03788488Eh |
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 | -2050.67294409 | Eh |
| Nuclear Repulsion | 2662.25110961 | Eh |
| Electronic Energy | -4712.92405370 | Eh |
| One Electron Energy | -8099.82639938 | Eh |
| Two Electron Energy | 3386.90234568 | Eh |
| Potential Energy | -4095.12445889 | Eh |
| Kinetic Energy | 2044.45151481 | Eh |
| Virial Ratio | 2.00304308 | |
| Dispersion correction | -0.023219977 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.38717 | 6.63992 | 1.25275 |
| y | 37.75318 | -36.62744 | 1.12574 |
| z | -15.61275 | 13.87027 | -1.74248 |
| μ [Debye] | 6.15980 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67294409 | Eh |
| Final Single Point Energy | -2050.69616406 | |
| CPCM Dielectric | -0.03788488 | Eh |
| Nuclear Repulsion | 2662.25110961 | Eh |
| Dispersion correction | -0.023219977 | Eh |
Report data
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