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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 | 1:37:50 (hh:mm:ss) |
Error recorded | B3LYP/6-31G* level geometry optimisation step failed. This is most likely due to a problem with the molecule's geometry or net charge. Details: EXECUTION OF GAMESS TERMINATED -ABNORMALLY- |
Molecule Type | heteromolecule |
Residue Name (RNME) | MT33 |
Formula | C10H14N5O13P3Mg |
IUPAC InChI Key | AILMAXPSMNUMEJ-MCDZGGTQSA-L |
IUPAC InChI | InChI=1S/C10H16N5O13P3.Mg/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;/h2-4,6-7,10,16-17H,1,11H2,(H,21,22)(H,23,24)(H2,18,19,20);/q;+2/p-2/t4-,6-,7-,10-;/m1./s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@@H]1[C@@H](CO[P@](=O)(O[P@@]2(=O)O[Mg]O[P@](=O)(O2)O)O)O[C@H]([C@@H]1O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N |
Number of atoms | 44 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 250819 |
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.