Molecule Type | heteromolecule |
Residue Name (RNME) | 4UF4 |
Formula | C17H51N5O10Si5 |
IUPAC InChI Key | OVCIVGUZMCCLKP-JALLVGJNSA-N |
IUPAC InChI | InChI=1S/C17H51N5O10Si5/c1-28-34(24,14-4-9-19)30-36(26,16-6-11-21)32-37(27,17-7-12-22)31-35(25,15-5-10-20)29-33(2,23)13-3-8-18/h23-27H,3-22H2,1-2H3/t33-,34+,35-,36+,37-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NCCC[Si@@](O[Si@](O[Si@@](CCCN)(OC)O)(CCCN)O)(O[Si@@](O[Si@@](CCCN)(O)C)(CCCN)O)O |
Number of atoms | 88 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 369793 |
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 | 0:06:06 (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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