Molecule Type | solvent |
Residue Name (RNME) | 16KQ |
Formula | C10H30O5Si5 |
IUPAC InChI Key | XMSXQFUHVRWGNA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3 |
IUPAC Name | 2,2,4,4,6,6,8,8,10,10-decamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecane |
Common Name | Decamethylcyclopentasiloxane |
Canonical SMILES (Daylight) | C[Si]1(C)O[Si](O[Si](O[Si](C)(C)O[Si](C)(C)O1)(C)C)(C)C |
Number of atoms | 50 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 327247 |
ChemSpider ID | 10451 |
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, 9:51:49 (hh:mm:ss) |
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