C60H76 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NBTD
FormulaC60H76
IUPAC InChI Key
KNVODBZLILZBRG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C60H78/c1-5-9-13-17-19-20-21-23-27-43-31-32-45-38-53-51(30-26-16-12-8-4)55-41-48-35-36-50-44(28-25-22-18-14-10-6-2)33-34-47-40-52-46(29-24-15-11-7-3)39-56(54(53)42-49(45)37-43)59(55)60(52)58(48)57(47)50/h31-40,42,57H,5-30,41H2,1-4H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCc1ccc2c(c1)cc1c(c2)c(CCCCCC)c2c3c1cc(CCCCCC)c1c3c3c(c2)ccc2c3c(c1)ccc2CCCCCCCC
Number of atoms136
Net Charge0
Forcefieldmultiple
Molecule ID298957
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 Time0:16:28 (hh:mm:ss)

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