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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 | 0:07:13 (hh:mm:ss) |
Error recorded | EXECUTION OF GAMESS TERMINATED -ABNORMALLY- |
Molecule Type | heteromolecule |
Residue Name (RNME) | THLT |
Formula | C21H21F3IN3O2 |
IUPAC InChI Key | MOGWMXUGLVFBHB-HXUWFJFHSA-N |
IUPAC InChI | InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,20,27,29-30H,1-3,8,10-11H2/t20-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Ic1ccc(c(c1)F)Nc1c(ccc(c1F)F)[C@H](N1C[C@](C1)(O)C1=NCCCC1)O |
Number of atoms | 51 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 607763 |
Visibility | Public |
Molecule Tags |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.