| Molecule Type | heteromolecule |
| Residue Name (RNME) | CD2Z |
| Formula | C34H74P2 |
| IUPAC InChI Key | MXVHGNUVZBFIIJ-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C34H76P2/c1-7-13-27-35(28-14-8-2,29-15-9-3)33-25-23-21-19-20-22-24-26-34-36(30-16-10-4,31-17-11-5)32-18-12-6/h35-36H,7-34H2,1-6H3 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CCCCP(CCCC)(CCCC)CCCCCCCCCCP(CCCC)(CCCC)CCCC |
| Number of atoms | 110 |
| Net Charge | 2 |
| Forcefield | multiple |
| Molecule ID | 364843 |
| Visibility | Public |
| Molecule Tags |
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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 | 0:48:08 (hh:mm:ss) |
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
