C11H38O16Si8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)H38E
FormulaC11H38O16Si8
IUPAC InChI Key
KLGIRLXDERESJY-VOTWKOMSSA-N
IUPAC InChI
InChI=1S/C11H38O16Si8/c1-28(2)20-29(3,4)23-33(9-12,10-13)25-31(7,15)22-30(5,6)24-35(18,19)27-34(17,11-14)26-32(8,16)21-28/h12-19H,9-11H2,1-8H3/t31-,32+,34+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[Si@@]1(O)O[Si@](C)(O)O[Si](C)(C)O[Si](C)(C)O[Si](O[Si@@](O[Si](O[Si](O1)(O)O)(C)C)(C)O)(CO)CO
Number of atoms73
Net Charge0
Forcefieldmultiple
Molecule ID870533
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:06:23 (hh:mm:ss)

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