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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 | 0:06:00 (hh:mm:ss) |
Error recorded | Semi-empirical geometry optimisation failed. The most likely cause is that either: (1) the geometry was inappropriate; (2) the number of hydrogen atoms or the net charge was inappropriate. Details: *** ERROR! THERE ARE NOT x OR x |
Molecule Type | heteromolecule |
Residue Name (RNME) | 13TF |
Formula | C14H10O2 |
IUPAC InChI Key | WHVQPZBKBTZICY-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H12O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-14(15)16-13/h9,11,13H,8,10,12H2,1H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC#CC#CC#CCC[C@H]1OC(=O)CC=C1 |
Number of atoms | 26 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 613420 |
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.