C17H51N5O10Si5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4UF4
FormulaC17H51N5O10Si5
IUPAC InChI Key
OVCIVGUZMCCLKP-JALLVGJNSA-N
IUPAC InChI
InChI=1S/C17H51N5O10Si5/c1-28-34(24,14-4-9-19)30-36(26,16-6-11-21)32-37(27,17-7-12-22)31-35(25,15-5-10-20)29-33(2,23)13-3-8-18/h23-27H,3-22H2,1-2H3/t33-,34+,35-,36+,37-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCC[Si@@](O[Si@](O[Si@@](CCCN)(OC)O)(CCCN)O)(O[Si@@](O[Si@@](CCCN)(O)C)(CCCN)O)O
Number of atoms88
Net Charge0
Forcefieldmultiple
Molecule ID369793
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 Time0:06:06 (hh:mm:ss)

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