Molecule Type | heteromolecule |
Residue Name (RNME) | G9CW |
Formula | H10O13Si4 |
IUPAC InChI Key | MTBNZCSAHFNJID-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/H10O13Si4/c1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6/h1-10H |
IUPAC Name | |
Common Name | 1,1,3,3-Tetrahydroxy-1,3-disiloxanediylbis(trihydrogenorthosilicate) |
Canonical SMILES (Daylight) | O[Si](O[Si](O)(O)O)(O[Si](O[Si](O)(O)O)(O)O)O |
Number of atoms | 27 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 299019 |
ChemSpider ID | 28717496 |
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, 2:58:12 (hh:mm:ss) |
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