Molecule Type | heteromolecule |
Residue Name (RNME) | HK04 |
Formula | C12HCl9 |
IUPAC InChI Key | JFIMDKGRGPNPRQ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12HCl9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H |
IUPAC Name | 1,2,3,4,5-pentachloro-6-(2,3,4,5-tetrachlorophenyl)benzene |
Common Name | |
Canonical SMILES (Daylight) | Clc1cc(c(c(c1Cl)Cl)Cl)c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl |
Number of atoms | 22 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 537605 |
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 | 3 days, 4:39:08 (hh:mm:ss) |
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