Molecule Type | heteromolecule |
Residue Name (RNME) | GNSF |
Formula | C6H3FN2O4 |
IUPAC InChI Key | KMLYDQXQQJHTNT-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C6H3FN2O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H |
IUPAC Name | 1-fluoro-3,5-dinitrobenzene |
Common Name | |
Canonical SMILES (Daylight) | Fc1cc(cc(c1)N(=O)=O)N(=O)=O |
Number of atoms | 16 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1633475 |
Visibility | Public |
Molecule Tags |
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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 | Completed |
Total Processing Time | 1:08:24 (hh:mm:ss) |
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