Molecule Type | heteromolecule |
Residue Name (RNME) | FJEW |
Formula | C42H18 |
IUPAC InChI Key | CBXCURWZVCCHNZ-XGDNGBMYSA-N |
IUPAC InChI | InChI=1S/C42H20/c1-7-19-21-9-2-11-23-25-13-4-15-27-29-17-6-18-30-28-16-5-14-26-24-12-3-10-22-20(8-1)31(19)37-38(32(21)23)40(34(25)27)42(36(29)30)41(35(26)28)39(37)33(22)24/h1-18,31-32H/t31-,32?/m1/s1 |
IUPAC Name | |
Common Name | Hexabenzo[bc,ef,hi,kl,no,qr]coronene |
Canonical SMILES (Daylight) | c1cc2c3cccc4c3c3c5c2c(c1)c1cccc2c1c5c1c5c3c3c4cccc3c3c5c(c4c1c2ccc4)ccc3 |
Number of atoms | 60 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 151371 |
ChemSpider ID | 119779 |
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 | 0:06:47 (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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