trans-Stilbene | C14H12 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_MEX
FormulaC14H12
IUPAC InChI Key
PJANXHGTPQOBST-VAWYXSNFSA-N
IUPAC InChI
InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11+
IUPAC Name
2-phenylethenylbenzene [(E)-2-phenylethenyl]benzene
Common Nametrans-Stilbene
Canonical SMILES (Daylight)
c1ccc(cc1)/C=C/c1ccccc1
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID5721
ChemSpider ID553649
ChEMBL ID 113028
Visibility Public
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Format

Molecular Dynamics (MD) 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 Time11:04:59 (hh:mm:ss)

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