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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 | 0:06:02 (hh:mm:ss) |
Error recorded | Unsupported angle value encountered: 30.44deg (C13-C12-H4). This often indicates there is an error in the submitted structure. |
Molecule Type | heteromolecule |
Residue Name (RNME) | 20BH |
Formula | C13H9BrN |
IUPAC InChI Key | QBDOOSBSAWNZPN-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H9BrN/c14-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-15-13/h1-8,12H |
IUPAC Name | |
Common Name | 2-Bromophenanthridine |
Canonical SMILES (Daylight) | BrC1=C[C@@H]2C(=[N]=Cc3c2cccc3)C=C1 |
Number of atoms | 24 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 78935 |
ChemSpider ID | 237880 |
ChEMBL ID | 1879065 |
Visibility | Public |
Molecule Tags |
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No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.