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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 | 3 days, 22:14:45 (hh:mm:ss) |
Error recorded | B3LYP/6-31G* level geometry optimisation step failed. This is most likely due to a problem with the molecule's geometry or net charge. Details: *** FAILURE TO LOCATE STATIONARY POINT, TOO MANY STEPS TAKEN |
Molecule Type | heteromolecule |
Residue Name (RNME) | M6B4 |
Formula | C18H9FNO3S |
IUPAC InChI Key | YQCKCGVBIVNFDF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H9FNO3S/c19-11-6-7-15-14(8-11)20-16(21)12(10-4-2-1-3-5-10)9-13-17(20)24(15)23-18(13)22/h1-9H |
IUPAC Name | |
Common Name | 8-Fluoro-1-oxo-2-phenyl-1H-pyrido[2,1-b][1,3]benzothiazole-4-carboxylicacid |
Canonical SMILES (Daylight) | O1C(=O)c2cc(c3ccccc3)c(=O)n3c2[S@@]1c1c3cc(F)cc1 |
Number of atoms | 33 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 290810 |
ChemSpider ID | 28480533 |
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.