Molecule Type | heteromolecule |
Residue Name (RNME) | Y7ZQ |
Formula | C48H16Cl8 |
IUPAC InChI Key | JUNDOCVQMZSWQE-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C48H16Cl8/c49-17-9-25-33-27-11-19(51)15-31(55)37(27)41-23-7-3-4-8-24(23)42-38-28(12-20(52)16-32(38)56)34-26-10-18(50)14-30(54)36(26)40-22-6-2-1-5-21(22)39(35(25)29(53)13-17)45-43(33)47(41)48(42)44(34)46(40)45/h1-16H |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Clc1cc(Cl)cc2c1c1c3ccccc3c3c4c(Cl)cc(Cl)cc4c4c5cc(Cl)cc(Cl)c5c5c6c4c3c1c1c2c2cc(Cl)cc(Cl)c2c(c61)c1c5cccc1 |
Number of atoms | 72 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 327817 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 3:48:13 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted