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 | Template |
Total Processing Time | NA (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | JEY2 |
Formula | C104F312O176Si114 |
IUPAC InChI Key | HSJNRFKPACWOIK-SOVYSOFVSA-N |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | FC([Si]1(O[Si@@]23O[Si](O[Si@@]45O[Si](O[O@@]6(O[Si@]78O[O@@]9%10[SiH2][Si@@]%11(O5)O[Si@@]5(O[Si](O[Si@@]%12%13O[Si@]%14(O3)O[O@@]3%15O[Si@@]%16%17[SiH2][O](O[Si@@]%18(O[Si@@](O1)([SiH2][Si]([SiH2][O](O[Si@]1%19O[O@@]%20%21[SiH2][Si@@]%22(O2)O[O@]2([SiH2]%18)O[Si@@]%18(O[Si@]%23(O%17)O[O]([SiH2][Si@@]%17%24O[O@]%25%26O[Si@]%27%28O[Si@]%29(O2)O[O@@]2([SiH2]%14)O[Si@]%14(O4)[SiH2][O@]4%30O[Si@@]%31(O%21)O[Si@@]%21%32O[Si@](O2)(O[Si@@]2%33O[Si@@]%34(O[O@@]%35(O%11)O[Si@@](O%13)([SiH2][O@@]([SiH2][Si]([SiH2][O@@](O%16)([SiH2]%25)C(F)(F)F)(C(F)(F)F)C(F)(F)F)(O[Si](O[Si@@]%11(O[Si@@](O%15)(O%27)O%35)O[O@@]%13(O[Si](O[Si@]%15(O[Si@]%16(O%26)O[O@@]([SiH2]%11)(O%33)O[O@]%11([SiH2][O@](O[Si]([SiH2][O@](O%10)(O[Si@@]%10%25O[Si@@](O4)(O[Si@@]4([SiH2][O](O[O@@]([SiH2][Si@@](O%20)(O[Si@@](O%14)(O[Si](O[Si](O%22)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)O[Si](O[Si@@](O8)(O[Si](O%30)(C(F)(F)F)C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)(O[Si](O[Si@]8(O%31)O[O@]%14%20[SiH2][Si@](O%29)(O1)O[O@]1([SiH2]%23)O[Si](O[O@@](O%17)([SiH2][O](O[Si@@]%17(O[Si@@]%22(O1)O[O@@]([SiH2]%28)(O%32)O[Si@]1%23O[O@]([SiH2]2)(O%10)O[Si](O[Si@]([SiH2][O@@]2(O[O@@]([SiH2]%21)(O4)O[Si@](O%20)(O[Si](O[O]([SiH2]%17)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)O[Si@](O%23)(O[O]([SiH2][Si@@](O%22)(O%16)O[O]([SiH2][O@@](O%24)([SiH2][O]([SiH2]%13)(C(F)(F)F)C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)[SiH2][O](O[Si@](O2)(O[C@@](O[O]([SiH2]8)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)[F]([SiH3])(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)O[O]([SiH2]%25)(C(F)(F)F)C(F)(F)F)(O[O]([SiH2][Si@@](O1)(O%11)O[O]([SiH2]%15)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)O[Si@@]([SiH2][O@]([SiH2][O]([SiH2]%18)(C(F)(F)F)C(F)(F)F)(O[Si](O%19)(C(F)(F)F)C(F)(F)F)C(F)(F)F)(O%14)C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)O[O](O7)(C(F)(F)F)C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)([SiH2][Si](O%34)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)O[O@](O[Si]([SiH2]6)(C(F)(F)F)C(F)(F)F)([SiH2][Si](O5)(C(F)(F)F)C(F)(F)F)C(F)(F)F)O9)(C(F)(F)F)C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)[SiH2][Si@](O[Si](O%12)(C(F)(F)F)C(F)(F)F)(O[Si]([SiH2]3)(C(F)(F)F)C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)(F)F |
Number of atoms | 706 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 611271 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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.