1-(3-Fluorophenyl)ethanone | C8H7FO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F294
FormulaC8H7FO
IUPAC InChI Key
HCEKGPAHZCYRBZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H7FO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3
IUPAC Name
1-(3-fluorophenyl)ethanone
Common Name1-(3-Fluorophenyl)ethanone
Canonical SMILES (Daylight)
Fc1cccc(c1)C(=O)C
Number of atoms17
Net Charge0
Forcefieldmultiple
Molecule ID236
ChemSpider ID9573
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 Time2:44:41 (hh:mm:ss)

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