GENERAL INFO
| Title: | Cypermethrin_beta_CONF159_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421992 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.720812 |
| Cl2 | C14 | 1.721306 |
| O3 | C13 | 1.346452 |
| O3 | C15 | 1.415540 |
| O4 | C13 | 1.203270 |
| O5 | C23 | 1.369087 |
| O5 | C20 | 1.364307 |
| N6 | C17 | 1.148376 |
| C7 | C10 | 1.509367 |
| C7 | C11 | 1.510113 |
| C7 | C9 | 1.514492 |
| C7 | C8 | 1.492718 |
| C8 | C9 | 1.528439 |
| C8 | H29 | 1.084931 |
| C8 | C12 | 1.470129 |
| C9 | C13 | 1.470435 |
| C9 | H30 | 1.083626 |
| C10 | H31 | 1.087276 |
| C10 | H33 | 1.091645 |
| C10 | H32 | 1.091465 |
| C11 | H35 | 1.091585 |
| C11 | H34 | 1.089797 |
| C11 | H36 | 1.091223 |
| C12 | H37 | 1.083449 |
| C12 | C14 | 1.326948 |
| C15 | H38 | 1.095624 |
| C15 | C16 | 1.515510 |
| C15 | C17 | 1.465205 |
| C16 | C19 | 1.389580 |
| C16 | C18 | 1.387046 |
| C18 | C20 | 1.389009 |
| C18 | H39 | 1.084367 |
| C19 | H40 | 1.082168 |
| C19 | C21 | 1.386774 |
| C20 | C22 | 1.387259 |
| C21 | H41 | 1.082132 |
| C21 | C22 | 1.386201 |
| C22 | H42 | 1.082653 |
| C23 | C24 | 1.390157 |
| C23 | C25 | 1.388198 |
| C24 | H43 | 1.083047 |
| C24 | C26 | 1.387680 |
| C25 | H44 | 1.083182 |
| C25 | C27 | 1.387389 |
| C26 | C28 | 1.388500 |
| C26 | H45 | 1.082722 |
| C27 | C28 | 1.388341 |
| C27 | H46 | 1.082596 |
| C28 | H47 | 1.082066 |
Solvation input
| CPCM Dielectric | -0.03142282Eh |
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 | -2050.68467656 | Eh |
| Nuclear Repulsion | 2738.21656783 | Eh |
| Electronic Energy | -4788.90124439 | Eh |
| One Electron Energy | -8251.95845205 | Eh |
| Two Electron Energy | 3463.05720766 | Eh |
| Potential Energy | -4095.14496927 | Eh |
| Kinetic Energy | 2044.46029271 | Eh |
| Virial Ratio | 2.00304451 | |
| Dispersion correction | -0.024237657 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.62657 | -17.28733 | -0.66076 |
| y | -2.38123 | 1.14662 | -1.23461 |
| z | 21.99384 | -21.52285 | 0.47099 |
| μ [Debye] | 3.75523 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68467656 | Eh |
| Final Single Point Energy | -2050.70891422 | |
| CPCM Dielectric | -0.03142282 | Eh |
| Nuclear Repulsion | 2738.21656783 | Eh |
| Dispersion correction | -0.024237657 | Eh |
Report data
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