2,3',4,4',5',6-PCB | C12H4Cl6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XZJP
FormulaC12H4Cl6
IUPAC InChI Key
PITHIPNORFGJPI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H4Cl6/c13-6-3-7(14)11(8(15)4-6)5-1-9(16)12(18)10(17)2-5/h1-4H
IUPAC Name
1,2,3-trichloro-5-(2,4,6-trichlorophenyl)benzene
Common Name2,3',4,4',5',6-PCB
Canonical SMILES (Daylight)
Clc1cc(Cl)c(c(c1)Cl)c1cc(Cl)c(c(c1)Cl)Cl
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID701662
ChemSpider ID56763
ChEMBL ID 139202
Visibility Public
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Format

Molecular Dynamics (MD) Files

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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 Time14:48:05 (hh:mm:ss)

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