Click table to toggle details.
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 | 1:12:09 (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: *** FAILURE TO LOCATE STATIONARY POINT, TOO MANY STEPS TAKEN |
Molecule Type | heteromolecule |
Residue Name (RNME) | H60D |
Formula | C9H8O3 |
IUPAC InChI Key | NGSWKAQJJWESNS-ZZXKWVIFSA-N |
IUPAC InChI | InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ |
IUPAC Name | 3-(4-hydroxyphenyl)prop-2-enoic acid (E)-3-(4-hydroxyphenyl)prop-2-enoic acid |
Common Name | (E)-p-coumaricacid |
Canonical SMILES (Daylight) | OC(=O)/C=C/c1ccc(cc1)O |
Number of atoms | 20 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 33309 |
ChemSpider ID | 553148 |
ChEMBL ID | 66879 |
PDB hetId | HC4 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.