C16H24O12Si8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)9FLZ
FormulaC16H24O12Si8
IUPAC InChI Key
ZWCNRMDCQDJIRL-QDCNPGCCSA-N
IUPAC InChI
InChI=1S/C16H24O12Si8/c1-9-29-17-30(10-2)20-33(13-5)22-31(11-3,18-29)24-35(15-7)25-32(12-4,19-29)23-34(14-6,21-30)27-36(16-8,26-33)28-35/h9-16H,1-8H2/t29-,30+,31-,32+,33+,34-,35+,36-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=C[Si@]12O[Si@@]3(C=C)O[Si@]4(O[Si@](O2)(C=C)O[Si@]2(O[Si@](O1)(C=C)O[Si@](O3)(C=C)O[Si@@](O4)(O2)C=C)C=C)C=C
Number of atoms60
Net Charge0
Forcefieldmultiple
Molecule ID299024
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 Time13 days, 23:03:10 (hh:mm:ss)

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Calculated Solvation Free Energy

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