C60H72 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)9Q71
FormulaC60H72
IUPAC InChI Key
XFRILWVDPRRODZ-GMNYWAGASA-N
IUPAC InChI
InChI=1S/C60H72/c1-3-4-33-53(54-38-19-8-20-39-54)36-18-7-21-41-57(58-46-27-12-28-47-58)44-26-11-29-48-59(60-49-30-13-31-50-60)45-25-9-22-40-55(56-42-23-10-24-43-56)37-17-5-14-32-51(2)52-34-15-6-16-35-52/h3-16,19-24,27-31,34-35,38-39,42-43,46-47,49-51,53,55,57,59H,17-18,25-26,32-33,36-37,40-41,44-45,48H2,1-2H3/b4-3-,14-5+,21-7-,22-9+,29-11-/t51-,53+,55+,57-,59+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C/C=C\C[C@@H](c1ccccc1)CC/C=C\C[C@H](c1ccccc1)CC/C=C\C[C@H](c1ccccc1)CC/C=C/C[C@H](c1ccccc1)CC/C=C/C[C@@H](c1ccccc1)C
Number of atoms132
Net Charge0
Forcefieldmultiple
Molecule ID1633502
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 Time0:08:21 (hh:mm:ss)

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