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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 | 0:43:51 (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 | sugar |
Residue Name (RNME) | L7I0 |
Formula | C24H32N2O39S6 |
IUPAC InChI Key | BBLFXCNKQBMJEC-CMCRSMDRSA-N |
IUPAC InChI | InChI=1S/C24H44N2O39S6/c27-7-5(25-66(37,38)39)21(36)57-3(1-55-68(43,44)45)12(7)59-24-17(65-71(52,53)54)11(31)14(18(63-24)20(34)35)61-22-6(26-67(40,41)42)8(28)13(4(58-22)2-56-69(46,47)48)60-23-16(64-70(49,50)51)10(30)9(29)15(62-23)19(32)33/h3-18,21-31,36-42H,1-2H2,(H,32,33)(H,34,35)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/t3-,4-,5-,6-,7-,8-,9+,10+,11+,12-,13-,14+,15-,16-,17-,18-,21+,22-,23-,24-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)[C@@H]1O[C@@H](O[C@@H]2[C@@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@H]2O)NS(O)(O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]1NS(O)(O)O)O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@H]1OS(=O)(=O)O)O)O)O)OS(=O)(=O)O |
Number of atoms | 103 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 360411 |
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.