Molecule Type | heteromolecule |
Residue Name (RNME) | M4H9 |
Formula | C14H7ClF3NO5 |
IUPAC InChI Key | NUFNQYOELLVIPL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21) |
IUPAC Name | 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid |
Common Name | |
Canonical SMILES (Daylight) | Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)N(=O)=O)C(F)(F)F |
Number of atoms | 31 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 714705 |
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 | 5:28:30 (hh:mm:ss) |
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