1,5-Dichloronaphthalene | C10H6Cl2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_UT9
FormulaC10H6Cl2
IUPAC InChI Key
ZBQZXTBAGBTUAD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H6Cl2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H
IUPAC Name
1,5-DICHLORONAPHTHALENE
Common Name1,5-Dichloronaphthalene
Canonical SMILES (Daylight)
Clc1cccc2c1cccc2Cl
Number of atoms18
Net Charge0
Forcefieldmultiple
Molecule ID16605
ChemSpider ID14994
ChEMBL ID 195820
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time21:13:26 (hh:mm:ss)

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