GENERAL INFO
| Title: | Cypermethrin_beta_CONF33_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457276 |
| 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 | 1.720969 |
| Cl2 | C14 | 1.721061 |
| O3 | C15 | 1.416483 |
| O3 | C13 | 1.346686 |
| O4 | C13 | 1.203383 |
| O5 | C20 | 1.361229 |
| O5 | C23 | 1.370771 |
| N6 | C17 | 1.148392 |
| C7 | C10 | 1.508741 |
| C7 | C8 | 1.492126 |
| C7 | C9 | 1.514240 |
| C7 | C11 | 1.509819 |
| C8 | H29 | 1.084638 |
| C8 | C9 | 1.528649 |
| C8 | C12 | 1.470157 |
| C9 | H30 | 1.083598 |
| C9 | C13 | 1.469449 |
| C10 | H31 | 1.091488 |
| C10 | H32 | 1.091479 |
| C10 | H33 | 1.087477 |
| C11 | H34 | 1.091655 |
| C11 | H35 | 1.091312 |
| C11 | H36 | 1.089808 |
| C12 | H37 | 1.083522 |
| C12 | C14 | 1.327228 |
| C15 | C16 | 1.514325 |
| C15 | C17 | 1.464740 |
| C15 | H38 | 1.095269 |
| C16 | C19 | 1.386361 |
| C16 | C18 | 1.389543 |
| C18 | H39 | 1.082868 |
| C18 | C20 | 1.388703 |
| C19 | H40 | 1.082849 |
| C19 | C21 | 1.387448 |
| C20 | C22 | 1.390105 |
| C21 | H41 | 1.081952 |
| C21 | C22 | 1.384345 |
| C22 | H42 | 1.082684 |
| C23 | C24 | 1.389793 |
| C23 | C25 | 1.386984 |
| C24 | H43 | 1.083328 |
| C24 | C26 | 1.386983 |
| C25 | H44 | 1.082251 |
| C25 | C27 | 1.387842 |
| C26 | C28 | 1.389112 |
| C26 | H45 | 1.082557 |
| C27 | C28 | 1.387722 |
| C27 | H46 | 1.082409 |
| C28 | H47 | 1.082061 |
Solvation input
| CPCM Dielectric | -0.03070181Eh |
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 | -2050.68427429 | Eh |
| Nuclear Repulsion | 2930.51218382 | Eh |
| Electronic Energy | -4981.19645811 | Eh |
| One Electron Energy | -8636.88644730 | Eh |
| Two Electron Energy | 3655.68998919 | Eh |
| Potential Energy | -4095.15711835 | Eh |
| Kinetic Energy | 2044.47284406 | Eh |
| Virial Ratio | 2.00303816 | |
| Dispersion correction | -0.027591423 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.22856 | -4.37956 | -1.15100 |
| y | -16.07358 | 15.00001 | -1.07357 |
| z | -9.11951 | 9.46266 | 0.34316 |
| μ [Debye] | 4.09467 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68427429 | Eh |
| Final Single Point Energy | -2050.71186571 | |
| CPCM Dielectric | -0.03070181 | Eh |
| Nuclear Repulsion | 2930.51218382 | Eh |
| Dispersion correction | -0.027591423 | Eh |
Report data
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