Molecule Type | heteromolecule |
Residue Name (RNME) | F2DP |
Formula | C44H104O39Si16 |
IUPAC InChI Key | AWGTVKQLSSNVGO-YSPFXGCHSA-N |
IUPAC InChI | InChI=1S/C44H104O39Si16/c1-35-84(36-2,45-11)69-93(55-21,56-22)72-87(39-5,49-15)73-95(59-25,60-26)76-89(41-7,51-17)77-97(63-29,64-30)80-91(43-9,53-19)81-99(67-33,68-34)83-92(44-10,54-20)82-98(65-31,66-32)79-90(42-8,52-18)78-96(61-27,62-28)75-88(40-6,50-16)74-94(57-23,58-24)71-86(38-4,48-14)70-85(37-3,46-12)47-13/h35,37-44H,1,3-10,36H2,2,11-34H3/t84-,86-,87+,88-,89+,90-,91+,92-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CO[Si](O[Si@@](O[Si](O[Si@@](O[Si](O[Si@@](O[Si](O[Si@@](OC)(C=C)O[Si](O[Si@@](OC)(C=C)O[Si](O[Si@@](OC)(C=C)O[Si](OC)(OC)O[Si@@](OC)(C=C)O[Si](O[Si@@](OC)(C=C)CC)(OC)OC)(OC)OC)(OC)OC)(OC)OC)(OC)C=C)(OC)OC)(OC)C=C)(OC)OC)(OC)C=C)(OC)C=C |
Number of atoms | 203 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329509 |
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 | 3:05:07 (hh:mm:ss) |
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