C15H14 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)W4SF
FormulaC15H14
IUPAC InChI Key
FMCUUOCAPVVBPU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H14/c1-2-13-9-6-10-15(11-13)12-14-7-4-3-5-8-14/h2-11H,1,12H2
IUPAC Name
1-ethenyl-3-(phenylmethyl)benzene
Common Name
Canonical SMILES (Daylight)
C=Cc1cccc(c1)Cc1ccccc1
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID1162542
Visibility Public
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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:

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 Time4:54:02 (hh:mm:ss)

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