C26H22F32O16 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VRN7
FormulaC26H22F32O16
IUPAC InChI Key
BCYSZEDDMUDUJS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C26H22F32O16/c27-11(28,9-63-7-5-61-3-1-59)65-13(31,32)14(33,34)67-15(35,36)16(37,38)68-17(39,40)18(41,42)69-19(43,44)20(45,46)70-21(47,48)22(49,50)71-24(53,54)73-26(57,58)74-25(55,56)72-23(51,52)66-12(29,30)10-64-8-6-62-4-2-60/h59-60H,1-10H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOCCOCC(OC(OC(OC(OC(OC(C(OC(C(OC(C(OC(C(OC(C(OC(COCCOCCO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Number of atoms96
Net Charge0
Forcefieldmultiple
Molecule ID459000
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 Time0:40:28 (hh:mm:ss)

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