C16H10F2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KE0I
FormulaC16H10F2O2
IUPAC InChI Key
QHQPXCTVWPVZKR-XCVPVQRUSA-N
IUPAC InChI
InChI=1S/C16H10F2O2/c17-15-11-7(19)4-8(20)12(11)16(18)14-10-6-2-1-5(3-6)9(10)13(14)15/h1-2,5-6,9-10H,3-4H2/t5-,6+,9+,10-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1CC(=O)c2c1c(F)c1[C@@H]3[C@H]4C=C[C@@H]([C@@H]3c1c2F)C4
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID2031192
Visibility Public
Molecule Tags

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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 Time5:08:04 (hh:mm:ss)

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