GENERAL INFO
| Title: | Cypermethrin_beta_CONF239_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421951 |
| 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 | 1.721656 |
| Cl2 | C14 | 1.722863 |
| O3 | C15 | 1.424894 |
| O3 | C13 | 1.343231 |
| O4 | C13 | 1.202641 |
| O5 | C23 | 1.369207 |
| O5 | C20 | 1.362591 |
| N6 | C17 | 1.148265 |
| C7 | C8 | 1.502803 |
| C7 | C10 | 1.508382 |
| C7 | C11 | 1.509331 |
| C7 | C9 | 1.516436 |
| C8 | C9 | 1.513185 |
| C8 | C12 | 1.467049 |
| C8 | H29 | 1.083959 |
| C9 | C13 | 1.474175 |
| C9 | H30 | 1.084349 |
| C10 | H32 | 1.091930 |
| C10 | H33 | 1.088753 |
| C10 | H31 | 1.091942 |
| C11 | H34 | 1.091446 |
| C11 | H35 | 1.089396 |
| C11 | H36 | 1.091666 |
| C12 | C14 | 1.327023 |
| C12 | H37 | 1.083352 |
| C15 | C16 | 1.507995 |
| C15 | H38 | 1.093914 |
| C15 | C17 | 1.464323 |
| C16 | C19 | 1.387045 |
| C16 | C18 | 1.390216 |
| C18 | H39 | 1.084535 |
| C18 | C20 | 1.385402 |
| C19 | C21 | 1.388470 |
| C19 | H40 | 1.082367 |
| C20 | C22 | 1.391671 |
| C21 | C22 | 1.385072 |
| C21 | H41 | 1.082034 |
| C22 | H42 | 1.082654 |
| C23 | C24 | 1.389606 |
| C23 | C25 | 1.387378 |
| C24 | C26 | 1.387614 |
| C24 | H43 | 1.083043 |
| C25 | H44 | 1.082865 |
| C25 | C27 | 1.387494 |
| C26 | H45 | 1.082473 |
| C26 | C28 | 1.388569 |
| C27 | H46 | 1.082424 |
| C27 | C28 | 1.388057 |
| C28 | H47 | 1.082053 |
Solvation input
| CPCM Dielectric | -0.03047602Eh |
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 | -2050.68675316 | Eh |
| Nuclear Repulsion | 2657.58737509 | Eh |
| Electronic Energy | -4708.27412824 | Eh |
| One Electron Energy | -8090.65947706 | Eh |
| Two Electron Energy | 3382.38534882 | Eh |
| Potential Energy | -4095.15665792 | Eh |
| Kinetic Energy | 2044.46990477 | Eh |
| Virial Ratio | 2.00304081 | |
| Dispersion correction | -0.022481588 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.24042 | -21.60961 | -0.36919 |
| y | 9.23582 | -8.87972 | 0.35610 |
| z | -12.34218 | 12.69785 | 0.35566 |
| μ [Debye] | 1.58655 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68675316 | Eh |
| Final Single Point Energy | -2050.70923474 | |
| CPCM Dielectric | -0.03047602 | Eh |
| Nuclear Repulsion | 2657.58737509 | Eh |
| Dispersion correction | -0.022481588 | Eh |
Report data
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