2,4-Dichloronitrobenzene | C6H3Cl2NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WZTG
FormulaC6H3Cl2NO2
IUPAC InChI Key
QUIMTLZDMCNYGY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C6H3Cl2NO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H
IUPAC Name
2,4-Dichloro-1-nitrobenzene
Common Name2,4-Dichloronitrobenzene
Canonical SMILES (Daylight)
Clc1ccc(c(c1)Cl)[N+](=O)[O-]
Number of atoms14
Net Charge0
Forcefieldmultiple
Molecule ID41010
ChemSpider ID21106035
ChEMBL ID 166050
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time16 days, 2:50:07 (hh:mm:ss)

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Calculated Solvation Free Energy

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