H8O20Si8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VAYN
FormulaH8O20Si8
IUPAC InChI Key
LNADLFZROPUKAJ-ZOMPRUMQSA-N
IUPAC InChI
InChI=1S/H8O20Si8/c1-21-9-22(2)12-25(5)14-23(3,10-21)16-27(7)17-24(4,11-21)15-26(6,13-22)19-28(8,18-25)20-27/h1-8H/t21-,22+,23-,24+,25+,26-,27+,28-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[Si@]12O[Si@@]3(O)O[Si@]4(O[Si@](O2)(O)O[Si@]2(O[Si@](O1)(O)O[Si@](O3)(O)O[Si@@](O4)(O2)O)O)O
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID228376
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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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 Time3 days, 11:11:17 (hh:mm:ss)

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