C21H31F | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NMON
FormulaC21H31F
IUPAC InChI Key
IKODGORUTZMKPL-UGLKCIBTSA-N
IUPAC InChI
InChI=1S/C21H31F/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(22)15-13-20/h12-19H,2-11H2,1H3/t16-,17-,18-,19+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC[C@@H]1CC[C@H](CC1)[C@@H]1CC[C@@H](CC1)c1ccc(cc1)F
Number of atoms53
Net Charge0
Forcefieldmultiple
Molecule ID1781018
Visibility Public
Molecule Tags

Format

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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 Time0:03:53 (hh:mm:ss)

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