3-Iodopentane | C5H11I | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IR68
FormulaC5H11I
IUPAC InChI Key
VRQDQJYBWZERBW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C5H11I/c1-3-5(6)4-2/h5H,3-4H2,1-2H3
IUPAC Name
3-Iodopentane
Common Name3-Iodopentane
Canonical SMILES (Daylight)
CCC(CC)I
Number of atoms17
Net Charge0
Forcefieldmultiple
Molecule ID37425
ChemSpider ID67129
ChEMBL ID 177307
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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Data

Current Processing StateCompleted
Total Processing Time2:55:52 (hh:mm:ss)

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