Diethyl(dipropyl)silane | C10H24Si | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_T0U
FormulaC10H24Si
IUPAC InChI Key
VQIWTEZRYMAKCZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H24Si/c1-5-9-11(7-3,8-4)10-6-2/h5-10H2,1-4H3
IUPAC Name
diethyl-dipropylsilane
Common NameDiethyl(dipropyl)silane
Canonical SMILES (Daylight)
CCC[Si](CCC)(CC)CC
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID14286
ChemSpider ID456715
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 Time22:28:11 (hh:mm:ss)

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