Molecule Type | heteromolecule |
Residue Name (RNME) | AUDL |
Formula | C12H5Br5O |
IUPAC InChI Key | NSKIRYMHNFTRLR-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12H5Br5O/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5H |
IUPAC Name | 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene |
Common Name | 1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene |
Canonical SMILES (Daylight) | Brc1ccc(c(c1)Br)Oc1c(Br)cc(cc1Br)Br |
Number of atoms | 23 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 420576 |
ChemSpider ID | 135795 |
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 | 20:35:06 (hh:mm:ss) |
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