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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 | 0:02:05 (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: *** CHECK YOUR INPUT CHARGE AND MULTIPLICITY (seems to only fail on step 1) |
Molecule Type | heteromolecule |
Residue Name (RNME) | FKNM |
Formula | C21H35O5 |
IUPAC InChI Key | DLJKPYFALUEJCK-VDKKSXDRSA-N |
IUPAC InChI | InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5+,14-12+/t16-,17-,18+,19+,21+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCC[C@@](/C=C/[C@H]1[C@@H](O)C[C@@H]([C@@H]1C/C=C/CCCC(=O)O)O)(O)C |
Number of atoms | 61 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313137 |
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.