Molecule Type | heteromolecule |
Residue Name (RNME) | WLX5 |
Formula | H14O21Si7 |
IUPAC InChI Key | SHAPHCHTOLTKRL-MKPDMIMOSA-N |
IUPAC InChI | InChI=1S/H14O21Si7/c1-22(2,3)15-26(13)19-27(14,16-23(4,5)6)21-28(20-26,17-24(7,8)9)18-25(10,11)12/h1-14H/t26-,27+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[Si](O[Si@]1(O)O[Si@](O)(O[Si](O)(O)O)O[Si](O1)(O[Si](O)(O)O)O[Si](O)(O)O)(O)O |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 299017 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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 | Completed |
Total Processing Time | 5 days, 23:37:35 (hh:mm:ss) |
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.
Access to this feature is currently restricted