Molecule Type | heteromolecule |
Residue Name (RNME) | Y7H2 |
Formula | C24H20Si |
IUPAC InChI Key | JLAVCPKULITDHO-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C24H20Si/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H |
IUPAC Name | tetra(phenyl)silane |
Common Name | |
Canonical SMILES (Daylight) | c1ccc(cc1)[Si](c1ccccc1)(c1ccccc1)c1ccccc1 |
Number of atoms | 45 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 569343 |
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 | 9:58:07 (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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