GENERAL INFO
| Title: | Cypermethrin_beta_CONF332_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421903 |
| 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 | 1.721019 |
| Cl2 | C14 | 1.722667 |
| O3 | C15 | 1.420383 |
| O3 | C13 | 1.347321 |
| O4 | C13 | 1.203167 |
| O5 | C20 | 1.362606 |
| O5 | C23 | 1.369094 |
| N6 | C17 | 1.148699 |
| C7 | C10 | 1.508187 |
| C7 | C8 | 1.500272 |
| C7 | C9 | 1.518210 |
| C7 | C11 | 1.509422 |
| C8 | C12 | 1.468276 |
| C8 | H29 | 1.084340 |
| C8 | C9 | 1.518300 |
| C9 | H30 | 1.083939 |
| C9 | C13 | 1.471575 |
| C10 | H33 | 1.087091 |
| C10 | H32 | 1.091441 |
| C10 | H31 | 1.091636 |
| C11 | H35 | 1.091154 |
| C11 | H36 | 1.089250 |
| C11 | H34 | 1.091517 |
| C12 | H37 | 1.083538 |
| C12 | C14 | 1.326690 |
| C15 | C17 | 1.467630 |
| C15 | C16 | 1.507489 |
| C15 | H38 | 1.093522 |
| C16 | C19 | 1.387382 |
| C16 | C18 | 1.389895 |
| C18 | H39 | 1.083991 |
| C18 | C20 | 1.387182 |
| C19 | C21 | 1.387505 |
| C19 | H40 | 1.082452 |
| C20 | C22 | 1.391642 |
| C21 | H41 | 1.081840 |
| C21 | C22 | 1.384610 |
| C22 | H42 | 1.082465 |
| C23 | C24 | 1.389520 |
| C23 | C25 | 1.388113 |
| C24 | C26 | 1.387793 |
| C24 | H43 | 1.082949 |
| C25 | C27 | 1.387294 |
| C25 | H44 | 1.082932 |
| C26 | C28 | 1.388337 |
| C26 | H45 | 1.082393 |
| C27 | H46 | 1.082507 |
| C27 | C28 | 1.388054 |
| C28 | H47 | 1.082048 |
Solvation input
| CPCM Dielectric | -0.03116958Eh |
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 | -2050.68707143 | Eh |
| Nuclear Repulsion | 2616.15095676 | Eh |
| Electronic Energy | -4666.83802820 | Eh |
| One Electron Energy | -8007.63659152 | Eh |
| Two Electron Energy | 3340.79856332 | Eh |
| Potential Energy | -4095.14814255 | Eh |
| Kinetic Energy | 2044.46107111 | Eh |
| Virial Ratio | 2.00304530 | |
| Dispersion correction | -0.021945249 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.63745 | -17.25856 | -0.62110 |
| y | 24.74637 | -23.08249 | 1.66388 |
| z | -18.45794 | 19.19157 | 0.73362 |
| μ [Debye] | 4.88426 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68707143 | Eh |
| Final Single Point Energy | -2050.70901668 | |
| CPCM Dielectric | -0.03116958 | Eh |
| Nuclear Repulsion | 2616.15095676 | Eh |
| Dispersion correction | -0.021945249 | Eh |
Report data
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