| Molecule Type | heteromolecule |
| Residue Name (RNME) | PRUT |
| Formula | C16H34 |
| IUPAC InChI Key | DCAYPVUWAIABOU-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3 |
| IUPAC Name | HEXADECANE |
| Common Name | cetane |
| Canonical SMILES (Daylight) | CCCCCCCCCCCCCCCC |
| Number of atoms | 50 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 371312 |
| ChemSpider ID | 10540 |
| ChEMBL ID | 134994 |
| PDB hetId | R16 |
| Visibility | Public |
| Molecule Tags | Marenich et al. |
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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 | Completed |
| Total Processing Time | 3:30:00 (hh:mm:ss) |
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