Molecule Type | heteromolecule |
Residue Name (RNME) | L95B |
Formula | C26H18 |
IUPAC InChI Key | DUOMGKHRLNCFLV-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C26H22/c1-3-11-19(12-4-1)25(20-13-5-2-6-14-20)26-23-17-9-7-15-21(23)22-16-8-10-18-24(22)26/h1,3-17,20,25H,2,18H2 |
IUPAC Name | |
Common Name | fluorene,9-(diphenylmethylene)- |
Canonical SMILES (Daylight) | C1C=C[C@H](C=C1)[C@H](C1=C2CC=CC=C2c2c1cccc2)c1ccccc1 |
Number of atoms | 44 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 339404 |
ChemSpider ID | 208673 |
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 | 22:46:39 (hh:mm:ss) |
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