C10H5F3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6WIT
FormulaC10H5F3O4
IUPAC InChI Key
PIPBHZGGLXJULM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H5F3O4/c11-10(12,13)4-1-2-5-6(3-4)8(15)9(16,17)7(5)14/h1-3,16-17H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1c2cc(ccc2C(=O)C1(O)O)C(F)(F)F
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID2022599
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time1:48:04 (hh:mm:ss)

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