Molecule Type | heteromolecule |
Residue Name (RNME) | HZMK |
Formula | C3H2ClF5O |
IUPAC InChI Key | PIWKPBJCKXDKJR-PVQJCKRUSA-N |
IUPAC InChI | InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m1/s1 |
IUPAC Name | |
Common Name | (2S)-2-Chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane |
Canonical SMILES (Daylight) | FC(O[C@H](C(F)(F)F)Cl)F |
Number of atoms | 12 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 365490 |
ChemSpider ID | 3572001 |
PDB hetId | ICF |
Visibility | Public |
Molecule Tags | ATB3.0 validation difluoro ether monochloro Shivakumar et al. trifluoro |
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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 0:54:04 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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