GENERAL INFO
| Title: | Cypermethrin_beta_CONF202_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457210 |
| 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 | 1.721145 |
| Cl2 | C14 | 1.722666 |
| O3 | C15 | 1.424514 |
| O3 | C13 | 1.342276 |
| O4 | C13 | 1.203268 |
| O5 | C20 | 1.363032 |
| O5 | C23 | 1.368766 |
| N6 | C17 | 1.148469 |
| C7 | C10 | 1.508409 |
| C7 | C11 | 1.508610 |
| C7 | C9 | 1.516239 |
| C7 | C8 | 1.504949 |
| C8 | C12 | 1.468347 |
| C8 | H29 | 1.084185 |
| C8 | C9 | 1.510483 |
| C9 | C13 | 1.475206 |
| C9 | H30 | 1.084692 |
| C10 | H32 | 1.091534 |
| C10 | H31 | 1.091842 |
| C10 | H33 | 1.088560 |
| C11 | H34 | 1.091727 |
| C11 | H36 | 1.089236 |
| C11 | H35 | 1.091351 |
| C12 | C14 | 1.326884 |
| C12 | H37 | 1.083525 |
| C15 | C17 | 1.464828 |
| C15 | H38 | 1.094750 |
| C15 | C16 | 1.509493 |
| C16 | C19 | 1.390905 |
| C16 | C18 | 1.386564 |
| C18 | H39 | 1.083313 |
| C18 | C20 | 1.390378 |
| C19 | C21 | 1.384904 |
| C19 | H40 | 1.083249 |
| C20 | C22 | 1.386959 |
| C21 | H41 | 1.081888 |
| C21 | C22 | 1.387089 |
| C22 | H42 | 1.082664 |
| C23 | C24 | 1.389472 |
| C23 | C25 | 1.387585 |
| C24 | H43 | 1.082953 |
| C24 | C26 | 1.387514 |
| C25 | C27 | 1.387351 |
| C25 | H44 | 1.082933 |
| C26 | H45 | 1.082447 |
| C26 | C28 | 1.388295 |
| C27 | C28 | 1.387937 |
| C27 | H46 | 1.082446 |
| C28 | H47 | 1.082000 |
Solvation input
| CPCM Dielectric | -0.03134628Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68672051 | Eh |
| Nuclear Repulsion | 2688.41241507 | Eh |
| Electronic Energy | -4739.09913558 | Eh |
| One Electron Energy | -8152.30991015 | Eh |
| Two Electron Energy | 3413.21077457 | Eh |
| Potential Energy | -4095.15845890 | Eh |
| Kinetic Energy | 2044.47173839 | Eh |
| Virial Ratio | 2.00303990 | |
| Dispersion correction | -0.022932299 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.87768 | -20.04102 | -0.16334 |
| y | 3.04329 | -3.46701 | -0.42372 |
| z | 20.97573 | -20.83612 | 0.13961 |
| μ [Debye] | 1.20759 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68672051 | Eh |
| Final Single Point Energy | -2050.70965281 | |
| CPCM Dielectric | -0.03134628 | Eh |
| Nuclear Repulsion | 2688.41241507 | Eh |
| Dispersion correction | -0.022932299 | Eh |
Report data
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