Molecule Type | heteromolecule |
Residue Name (RNME) | S502 |
Formula | C4H16O11Si8 |
IUPAC InChI Key | OPVSTOAJDWUVLG-DJNYIULYSA-N |
IUPAC InChI | InChI=1S/C4H16O11Si8/c1-4(2)3-23-13-18-5-16-7-19(14-23)11-22-12-20(15-23)8-17(6-18)10-21(22)9-16/h4,16-22H,3H2,1-2H3/t16-,17+,18-,19+,20-,21+,22-,23+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(C[Si@]12O[Si@H]3O[Si@H]4O[Si@@H](O2)O[Si@H]2O[Si@@H](O1)O[Si@@H](O3)O[Si@H]2O4)C |
Number of atoms | 39 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 341161 |
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 | 1 day, 22:40:04 (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