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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 | 16:47:41 (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, SCF HAS NOT CONVERGED (seems to only fail on step 1) |
Molecule Type | heteromolecule |
Residue Name (RNME) | E1WU |
Formula | C15N4O |
IUPAC InChI Key | HLUSTQQVSSIVNE-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H12N4O/c20-15-10-2-1-5-16-13(10)19(9-3-4-9)14-12(18-15)11-6-8(11)7-17-14/h1-2,5,7,9,11H,3-4,6H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C1CC1N1c2ncccc2[C](=O)=[N]=C2C1=NC=C1[C@@H]2C1 |
Number of atoms | 20 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 298917 |
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.