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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 | 34 days, 22:59:59 (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: *** ERROR! THERE ARE NOT x OR x |
Molecule Type | heteromolecule |
Residue Name (RNME) | CH5S |
Formula | C14H11FN3O2 |
IUPAC InChI Key | VDPORBAIVMBURT-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H12FN3O2/c15-11-3-1-2-4-12(11)20-14-16-7-10(8-17-14)18-13(19)9-5-6-9/h1-4,7-9H,5-6H2,(H,18,19) |
IUPAC Name | |
Common Name | N-[2-(2-Fluorophenoxy)-5-pyrimidinyl]cyclopropanecarboxamide |
Canonical SMILES (Daylight) | O=C(C1CC1)NC1=CN=[C](=[N]=C1)Oc1ccccc1F |
Number of atoms | 31 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 226353 |
ChemSpider ID | 30752975 |
Visibility | Public |
Molecule Tags |
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No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.