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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 | Template |
Total Processing Time | 6:16:17 (hh:mm:ss) |
Error recorded | Semi-empirical geometry optimisation failed. The most likely cause is that either: (1) the geometry was inappropriate; (2) the number of hydrogen atoms or the net charge was inappropriate. Details: *** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED (seems to only fail on step 1) |
Molecule Type | heteromolecule |
Residue Name (RNME) | G6KX |
Formula | O32Si16 |
IUPAC InChI Key | IBRASRRGYDRGTB-XTLYVAFXSA-N |
IUPAC InChI | InChI=1S/H28O32Si16/c1-33-16-40-17-35-15-36-20-45(13)25-41-18-37-21-47(19-34-2,32-48(26-40,23-39(5)6)30-44(11,12)28-45)31-46(14,22-38(3)4)29-43(9,10)27-42(7,8)24-41/h1-14,38-41H,33-37H2/t40-,41-,45-,46-,47+,48-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[SiH2]O[Si@@H]1O[SiH2]O[SiH2]O[Si@]2(O[Si](O[Si@](O1)(O[SiH](O)O)O[Si@@]1(O[SiH2]O)O[SiH2]O[Si@@H](O2)O[Si](O[Si](O[Si@@](O1)(O)O[SiH](O)O)(O)O)(O)O)(O)O)O |
Number of atoms | 48 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 337895 |
Visibility | Public |
Molecule Tags |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.