Molecule Type | heteromolecule |
Residue Name (RNME) | PSWT |
Formula | C39H112O18Si16 |
IUPAC InChI Key | BSDKKXPFNGUCDF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C39H112O18Si16/c1-38(2,41-60(10,11)47-66(22,23)52-65(20,21)46-59(8,9)40-5)42-61(12,13)48-67(24,25)53-68(26,27)49-62(14,15)43-39(3,4)44-63(16,17)50-69(28,29)54-71(32,33)56-73(36,37)57-72(34,35)55-70(30,31)51-64(18,19)45-58(6)7/h58H,1-37H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CO[Si](C)(O[Si](O[Si](O[Si](C)(OC(O[Si](O[Si](O[Si](O[Si](C)(C)OC(O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](O[Si](C)(C)O[Si](C)(C)O[Si](O[SiH](C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)C)(C)C)(C)C)C |
Number of atoms | 185 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329599 |
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 | 1:20:23 (hh:mm:ss) |
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