Molecule Type | heteromolecule |
Residue Name (RNME) | VJJX |
Formula | C9H15F6O4P |
IUPAC InChI Key | LQBJYYXUWBKTGA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C9H15F6O4P/c1-3-5-17-20(16,18-6-4-2)19-7(8(10,11)12)9(13,14)15/h7H,3-6H2,1-2H3 |
IUPAC Name | 1,1,1,3,3,3-hexafluoropropan-2-yl dipropyl phosphate |
Common Name | 1,1,1,3,3,3-Hexafluoro-2-propanyldipropylphosphate |
Canonical SMILES (Daylight) | CCCOP(=O)(OC(C(F)(F)F)C(F)(F)F)OCCC |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335309 |
ChemSpider ID | 339933 |
ChEMBL ID | 1969849 |
Visibility | Public |
Molecule Tags |
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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: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 1 day, 11:21:05 (hh:mm:ss) |
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