C16H28O14Si8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)E4LR
FormulaC16H28O14Si8
IUPAC InChI Key
BLNWFSQGHSPVEC-GWASJTAVSA-N
IUPAC InChI
InChI=1S/C16H28O14Si8/c1-9-31(17)21-32(18,10-2)24-36(14-6)27-35(13-5,23-31)29-37(15-7)25-33(19,11-3)22-34(20,12-4)26-38(16-8,28-37)30-36/h9-20H,1-8H2/t31-,32+,33-,34+,35-,36+,37+,38-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=C[Si@]12O[Si@](C=C)(O[Si@@]3(O[Si@@](O1)(C=C)O[Si@](O)(C=C)O[Si@](O3)(O)C=C)C=C)O[Si@@](O[Si@@](O2)(O)C=C)(O)C=C
Number of atoms66
Net Charge0
Forcefieldmultiple
Molecule ID299025
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:

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 Time21 days, 22:03:57 (hh:mm:ss)

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