Decamethylcyclopentasiloxane | C10H30O5Si5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typesolvent
Residue Name (RNME)16KQ
FormulaC10H30O5Si5
IUPAC InChI Key
XMSXQFUHVRWGNA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3
IUPAC Name
2,2,4,4,6,6,8,8,10,10-decamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecane
Common NameDecamethylcyclopentasiloxane
Canonical SMILES (Daylight)
C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](O[Si](O1)(C)C)(C)C
Number of atoms50
Net Charge0
Forcefieldmultiple
Molecule ID327247
ChemSpider ID10451
Visibility Public
Molecule Tags

Force Field Parameters

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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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) 1000 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, 9:51:49 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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