Molecule Type | heteromolecule |
Residue Name (RNME) | FDXP |
Formula | C9H21O4P |
IUPAC InChI Key | OXFUXNFMHFCELM-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C9H21O4P/c1-7(2)11-14(10,12-8(3)4)13-9(5)6/h7-9H,1-6H3 |
IUPAC Name | tripropan-2-yl phosphate hydroxy-tri(propan-2-yloxy)phosphanium |
Common Name | |
Canonical SMILES (Daylight) | CC(OP(=O)(OC(C)C)OC(C)C)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 598089 |
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 | 5:33:58 (hh:mm:ss) |
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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.
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