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) | BGPN |
Formula | 132FeO |
IUPAC InChI Key | OZSGGOXVTKZHQD-UHFFFAOYSA-A |
IUPAC InChI | InChI=1S/132Fe.132H2O.240O/h;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;132*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q132*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-132 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[Fe]1O[Fe]234(O)O[Fe]56(O)O[Fe@](O5)(O[Fe]57(O[Fe]89(O1)(O)O[Fe]19(O8)(O)O[Fe]89(O)O[Fe]%10%11%12([Fe]%13(O[Fe](O[Fe]4(O2)(O3)(O)O[Fe]23(O)O[Fe]4%14%15(O)O[Fe](O)O[Fe]%16%17%18(O[Fe@@]%19(O[Fe]%20(O2)(O3)(O)O[Fe](O%13)(O%20)(O)O[Fe]23(O%19)(O)O[Fe]%133(O2)(O)O[Fe](O[Fe]23%19([Fe](O[Fe@@](O9)(O%12)O)(O)(O[Fe]9%12(O[Fe@](O[Fe](O1)(O8)(O)O[Fe]18%20(O)O[Fe](O)O[Fe]%21%22(O%12)(O)O[Fe]%12%22(O%21)(O)O[Fe](O[Fe]%21%22%23([Fe]%24(O[Fe]%25%26(O[Fe]%20(O1)(O8)(O)O[Fe]1(O[Fe]8%20%27([Fe](O7)(O[Fe]7(O5)(O)O[Fe]5%28%29(O[Fe@@](O[Fe]%30%31(O6)(O)O[Fe]6%31(O%30)(O)O[Fe](O)O[Fe]%30%31%32(O)O[Fe]%33%34(O[Fe]%35%36(O[Fe@](O6)(O[Fe]%15(O4)(O%14)(O)O[Fe](O)(O[Fe]46%14(O)O[Fe](O)O[Fe]%15%37(O%34)(O)O[Fe]%34%37(O%15)(O)O[Fe](O)O[Fe]%15%37%38([Fe]%39(O[Fe]%40%41(O[Fe]%14(O4)(O6)(O)O[Fe@@](O[Fe]%18(O%16)(O%17)(O)O[Fe]46(O)O[Fe@](O4)(O)O[Fe](O%41)(O)(O[Fe]4%14%16(O[Fe](O[Fe]%17%18(O6)([Fe]6(O[Fe]%41(O%13)(O)O[Fe]%13%42(O[Fe@@](O%19)(O)O[Fe]%19%43%44(O)O[Fe]%45%44(O%19)(O[Fe]%19(O%12)(O)O[Fe]%12%44(O%19)(O[Fe](O%23)(O)(O%12)O[Fe]%12%19%23(O)O[Fe@](O%44)(O)O[Fe]%44%46(O[Fe](O%45)O)(O)O[Fe]%45%46(O%44)(O)O[Fe]%44%46(O)O[Fe@@](O[Fe]%47(O[Fe]%16(O4)(O%14)(O)O[Fe]4(O[Fe]%14%16([Fe](O[Fe](O%13)(O%42)(O%43)O)(O[Fe](O6)O)(O)(O%14)O%16)(O)O[Fe@](O%45)(O4)O)(O)O%47)(O)O[Fe]46%13([Fe]%14(O[Fe]%16(O%38)(O[Fe@]%38(O[Fe](O%34)(O[Fe]%34%42%43([Fe]%45(O[Fe@]%47(O[Fe]%32(O%30)(O%31)(O[Fe]%30%31(O[Fe]%29(O5)(O%28)(O)O[Fe](O)O[Fe]5%28%29([Fe](O[Fe](O%27)O)(O)(O[Fe]%27(O[Fe@](O1)(O)O%27)(O)O[Fe]1%27(O[Fe@@](O%26)(O%24)O)(O)O[Fe]%24%27(O1)(O)O[Fe](O)O[Fe]%23(O%12)(O%19)(O)O[Fe]1%12(O[Fe]%19%23(O[Fe@](O%24)(O[Fe]%24%26([Fe](O[Fe]%27(O%29)(O[Fe](O%30)(O%31)(O)(O%47)O%27)O)(O)(O[Fe](O%45)O)(O%24)O%26)(O)O[Fe](O)(O[Fe]%24%26([Fe]%27(O[Fe@@](O%43)(O)O[Fe](O%16)(O)(O%27)O%14)(O)(O%24)O%26)(O)O[Fe](O[Fe]%14%16(O%12)(O)O[Fe]%16(O%46)(O%14)(O)O[Fe](O%13)O)O)(O%19)O%23)O)(O)O1)O)(O5)O%28)O)O)O)O)(O)(O%34)O%42)O)(O)O%38)O)O)(O)(O4)O6)O)(O%44)O)O)O)(O%41)O)(O)(O%17)O%18)O)O)O)O%39)(O)O%40)O)(O)(O%15)O%37)O)(O%35)O%36)O)(O)O%33)O)(O7)O)O)(O)(O8)O%20)O)(O)O%25)O)(O)(O%21)O%22)O)O)(O)O9)O)(O2)O3)O)O)O)O)O)(O)(O%10)O%11)O)O)O |
Number of atoms | 504 |
Net Charge | -42 |
Forcefield | multiple |
Molecule ID | 361234 |
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.