Molecule Type | heteromolecule |
Residue Name (RNME) | JVG9 |
Formula | C18H26O4 |
IUPAC InChI Key | JANBFCARANRIKJ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3 |
IUPAC Name | bis(3-methylbutyl) benzene-1,2-dicarboxylate |
Common Name | |
Canonical SMILES (Daylight) | CC(CCOC(=O)c1ccccc1C(=O)OCCC(C)C)C |
Number of atoms | 48 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 366326 |
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 | 8:58:43 (hh:mm:ss) |
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