1,3-Propanediol | C3H8O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PDO
FormulaC3H8O2
IUPAC InChI Key
YPFDHNVEDLHUCE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
IUPAC Name
Propane-1,3-diol
Common Name1,3-Propanediol
Canonical SMILES (Daylight)
OCCCO
Number of atoms13
Net Charge0
Forcefieldmultiple
Molecule ID10321
ChemSpider ID13839553
ChEMBL ID 379652
PDB hetId PDO
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 day, 8:19:02 (hh:mm:ss)

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