1,1-DIPHENYLETHANOL | C14H14O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DFH
FormulaC14H14O
IUPAC InChI Key
GIMDPFBLSKQRNP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H14O/c1-14(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,15H,1H3
IUPAC Name
1,1-di(phenyl)ethanol
Common Name1,1-DIPHENYLETHANOL
Canonical SMILES (Daylight)
CC(c1ccccc1)(c1ccccc1)O
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID12270
ChemSpider ID62253
PDB hetId DFH
Visibility Public
Molecule Tags

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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Fragment-Based Charges

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Topology History

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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
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Data

Current Processing StateCompleted
Total Processing Time1 day, 22:09:15 (hh:mm:ss)

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