Molecule Type | heteromolecule |
Residue Name (RNME) | S6N7 |
Formula | C38H16 |
IUPAC InChI Key | BEWSIRCXMVBNRU-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C38H16/c1-5-19-9-13-23-25-15-11-21-7-3-18-4-8-22-12-16-26-24-14-10-20-6-2-17(1)27-29(19)33(23)37(34(24)30(20)27)38-35(25)31(21)28(18)32(22)36(26)38/h1-16H |
IUPAC Name | |
Common Name | circumbiphenyl |
Canonical SMILES (Daylight) | c1cc2ccc3c4c2c2c1c1ccc5c6c1c1c2c2c4c(cc3)ccc2c2c1c1c6c(cc5)ccc1cc2 |
Number of atoms | 54 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335845 |
ChemSpider ID | 125724 |
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 | 0:09:36 (hh:mm:ss) |
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