Chlorpyrifos | C9H11Cl3NO3PS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AKCU
FormulaC9H11Cl3NO3PS
IUPAC InChI Key
QFPYCJMVSGQXIU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H14Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5-6,17-18H,3-4H2,1-2H3
IUPAC Name
Common NameChlorpyrifos
Canonical SMILES (Daylight)
CCOP(OC1=[N]=C(Cl)[C@@H](C=C1Cl)Cl)(OCC)S
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID2051362
ChemSpider ID2629
ChEMBL ID 463210
Visibility Public
Molecule Tags aromatic amine II ATB4.0 Validation chlorophenyl Marenich et al. Mobley et al. pyridine SAMPL1 thiophosphate

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 (ωB97X/6-31G*) DFT (ωB97X/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 Time2 days, 16:09:37 (hh:mm:ss)

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