Molecule Type | heteromolecule |
Residue Name (RNME) | VCCA |
Formula | C48H12Cl12 |
IUPAC InChI Key | QUPJAVHFIXVYPQ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C48H12Cl12/c49-21-9-17-25-19-11-23(51)43(55)47(59)33(19)29-15-7-3-4-8-16(15)30-34-20(12-24(52)44(56)48(34)60)26-18-10-22(50)42(54)46(58)32(18)28-14-6-2-1-5-13(14)27(31(17)45(57)41(21)53)37-35(25)39(29)40(30)36(26)38(28)37/h1-12H |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Clc1c(Cl)c2c(cc1Cl)c1c3cc(Cl)c(Cl)c(Cl)c3c3c4c1c1c2c2ccccc2c2c5c(Cl)c(Cl)c(Cl)cc5c5c6cc(Cl)c(Cl)c(Cl)c6c(c4c5c12)c1c3cccc1 |
Number of atoms | 72 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 327818 |
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 | 3:49:51 (hh:mm:ss) |
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