Molecule Type | heteromolecule |
Residue Name (RNME) | 23K9 |
Formula | C12H18Br6 |
IUPAC InChI Key | DEIGXXQKDWULML-PAUJSFGCSA-N |
IUPAC InChI | InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2/t7-,8-,9-,10-,11-,12-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Br[C@@H]1CC[C@@H](Br)[C@H](Br)CC[C@H]([C@@H](CC[C@H]1Br)Br)Br |
Number of atoms | 36 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1671251 |
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 | 9:24:56 (hh:mm:ss) |
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