Molecule Type | heteromolecule |
Residue Name (RNME) | I6T6 |
Formula | C7H11Cl3O4 |
IUPAC InChI Key | QMSJBEPHXPSJPT-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C7H11Cl3O4/c8-7(9,10)5-13-3-6(1-11,2-12)4-14-5/h5,11-12H,1-4H2 |
IUPAC Name | [5-(hydroxymethyl)-2-(trichloromethyl)-1,3-dioxan-5-yl]methanol |
Common Name | penthrichloral |
Canonical SMILES (Daylight) | OCC1(CO)COC(OC1)C(Cl)(Cl)Cl |
Number of atoms | 25 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 93762 |
ChemSpider ID | 64860 |
ChEMBL ID | 2103943 |
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 | 8:01:55 (hh:mm:ss) |
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