C18H16O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0773
FormulaC18H16O4
IUPAC InChI Key
XBFHBOTZIJNWGM-FCMAKEQWSA-N
IUPAC InChI
InChI=1S/C18H16O4/c1-22-15-10-7-13(8-11-15)6-9-14(19)12-18(21)16-4-2-3-5-17(16)20/h2-12,19-20H,1H3/b9-6-,14-12-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)/C=C\C(=C\C(=O)c1ccccc1O)\O
Number of atoms38
Net Charge0
Forcefieldmultiple
Molecule ID763395
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time8:24:07 (hh:mm:ss)

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