Geraniol | C10H18O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_O6S
FormulaC10H18O
IUPAC InChI Key
GLZPCOQZEFWAFX-JXMROGBWSA-N
IUPAC InChI
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+
IUPAC Name
(2E)-3,7-dimethylocta-2,6-dien-1-ol 3,7-dimethylocta-2,6-dien-1-ol
Common NameGeraniol
Canonical SMILES (Daylight)
OC/C=C(/CCC=C(C)C)\C
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID8020
ChemSpider ID13849989
ChEMBL ID 25719
Visibility Public
Molecule Tags alcohol I alkene ATB3.0 validation Mobley et al. SAMPL4

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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 Time7:51:10 (hh:mm:ss)

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