Dodecamethylpentasiloxane | C12H36O4Si5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4J3N
FormulaC12H36O4Si5
IUPAC InChI Key
FBZANXDWQAVSTQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H36O4Si5/c1-17(2,3)13-19(7,8)15-21(11,12)16-20(9,10)14-18(4,5)6/h1-12H3
IUPAC Name
bis[(dimethyl-trimethylsilyloxysilyl)oxy]-dimethylsilane
Common NameDodecamethylpentasiloxane
Canonical SMILES (Daylight)
C[Si](O[Si](O[Si](C)(C)C)(C)C)(O[Si](O[Si](C)(C)C)(C)C)C
Number of atoms57
Net Charge0
Forcefieldmultiple
Molecule ID1769396
ChemSpider ID8521
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:04:21 (hh:mm:ss)

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