P-DIPROPYLBENZENE | C12H18 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_N2Q
FormulaC12H18
IUPAC InChI Key
PHUANMGFAOCUOQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H18/c1-3-5-11-7-9-12(6-4-2)10-8-11/h7-10H,3-6H2,1-2H3
IUPAC Name
1,4-dipropylbenzene
Common NameP-DIPROPYLBENZENE
Canonical SMILES (Daylight)
CCCc1ccc(cc1)CCC
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID6578
ChemSpider ID19715
Visibility Public
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Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time11:13:00 (hh:mm:ss)

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