2,4,6-Trichloroaniline | C6H4Cl3N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Q32M
FormulaC6H4Cl3N
IUPAC InChI Key
NATVSFWWYVJTAZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C6H4Cl3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2
IUPAC Name
2,4,6-Trichloroaniline
Common Name2,4,6-Trichloroaniline
Canonical SMILES (Daylight)
Clc1cc(Cl)c(c(c1)Cl)N
Number of atoms14
Net Charge0
Forcefieldmultiple
Molecule ID1200382
ChemSpider ID11961
ChEMBL ID 1894620
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time0:51:29 (hh:mm:ss)

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