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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 day, 2:01:02 (hh:mm:ss) |
Error recorded | Covalent bonds changed during DFT optimisation. |
Molecule Type | heteromolecule |
Residue Name (RNME) | UAFP |
Formula | C15H11ClNO3Na |
IUPAC InChI Key | AYAQMXJJUUTRHK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H12ClNO3.Na/c16-11-5-1-4-10(7-11)15(20)12-6-2-3-9(14(12)17)8-13(18)19;/h1-7H,8,17H2,(H,18,19); |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [O-]C(=O)Cc1cccc(c1N)C(=O)c1cccc(c1)Cl.[Na+] |
Number of atoms | 32 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 229323 |
ChEMBL ID | 31972 |
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.