Molecule Type | heteromolecule |
Residue Name (RNME) | 9FLZ |
Formula | C16H24O12Si8 |
IUPAC InChI Key | ZWCNRMDCQDJIRL-QDCNPGCCSA-N |
IUPAC InChI | InChI=1S/C16H24O12Si8/c1-9-29-17-30(10-2)20-33(13-5)22-31(11-3,18-29)24-35(15-7)25-32(12-4,19-29)23-34(14-6,21-30)27-36(16-8,26-33)28-35/h9-16H,1-8H2/t29-,30+,31-,32+,33+,34-,35+,36- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C=C[Si@]12O[Si@@]3(C=C)O[Si@]4(O[Si@](O2)(C=C)O[Si@]2(O[Si@](O1)(C=C)O[Si@](O3)(C=C)O[Si@@](O4)(O2)C=C)C=C)C=C |
Number of atoms | 60 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 299024 |
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 | 13 days, 23:03:10 (hh:mm:ss) |
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