H20O34Si12 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)42LR
FormulaH20O34Si12
IUPAC InChI Key
CNSDVQAHRNKZMX-GFEGKYNESA-N
IUPAC InChI
InChI=1S/H20O34Si12/c1-35(2)21-36(3,4)26-44(18)28-38(7,8)22-37(5,6)27-43(17,25-35)33-45(19)29-39(9,10)23-41(13,14)31-46(20,34-44)32-42(15,16)24-40(11,12)30-45/h1-20H/t43-,44+,45-,46+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[Si]1(O)O[Si](O)(O)O[Si@@]2(O)O[Si](O[Si](O[Si@](O1)(O)O[Si@]1(O)O[Si](O)(O)O[Si](O[Si@@](O2)(O)O[Si](O[Si](O1)(O)O)(O)O)(O)O)(O)O)(O)O
Number of atoms66
Net Charge0
Forcefieldmultiple
Molecule ID887144
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 Time0:06:05 (hh:mm:ss)

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