2,3-Dichlorophenyl3,5-dinitrobenzoate | C13H6Cl2N2O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GKFS
FormulaC13H6Cl2N2O6
IUPAC InChI Key
GSTHFOGWYKTHSB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H6Cl2N2O6/c14-10-2-1-3-11(12(10)15)23-13(18)7-4-8(16(19)20)6-9(5-7)17(21)22/h1-6H
IUPAC Name
(2,3-dichlorophenyl) 3,5-dinitrobenzoate
Common Name2,3-Dichlorophenyl3,5-dinitrobenzoate
Canonical SMILES (Daylight)
O=C(c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])Oc1cccc(c1Cl)Cl
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID154600
ChemSpider ID5399628
ChEMBL ID 3238210
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 16:47:55 (hh:mm:ss)

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