2-Chloroheptafluoropropane | C3ClF7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1HMF
FormulaC3ClF7
IUPAC InChI Key
KJGXPVLCSICDQG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C3ClF7/c4-1(5,2(6,7)8)3(9,10)11
IUPAC Name
2-Chloro-1,1,1,2,3,3,3-heptafluoropropane
Common Name2-Chloroheptafluoropropane
Canonical SMILES (Daylight)
FC(C(F)(F)F)(C(F)(F)F)Cl
Number of atoms11
Net Charge0
Forcefieldmultiple
Molecule ID40575
ChemSpider ID59543
ChEMBL ID 447970
Visibility Public
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Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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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:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:13:14 (hh:mm:ss)

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