Molecule Type | heteromolecule |
Residue Name (RNME) | ORSK |
Formula | C32H30Si2 |
IUPAC InChI Key | MYKQRRZJBVVBMU-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C32H30Si2/c1-33(2,3)17-15-27-29-19-23-11-7-9-13-25(23)21-31(29)28(16-18-34(4,5)6)32-22-26-14-10-8-12-24(26)20-30(27)32/h7-14,19-22H,1-6H3 |
IUPAC Name | trimethyl-[2-[13-(2-trimethylsilylethynyl)pentacen-6-yl]ethynyl]silane |
Common Name | 6,13-bis(2-(trimethylsilyl)ethynyl)pentacene |
Canonical SMILES (Daylight) | C[Si](C#Cc1c2cc3ccccc3cc2c(c2c1cc1ccccc1c2)C#C[Si](C)(C)C)(C)C |
Number of atoms | 64 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 302681 |
ChemSpider ID | 11635958 |
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 | 0:04:42 (hh:mm:ss) |
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