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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 | Template |
Total Processing Time | NA (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | 2FB1 |
Formula | 35C8H6O4C7H6O2H2OHOOZr |
IUPAC InChI Key | YXBHNDIVWMBBIH-UHFFFAOYSA-L |
IUPAC InChI | InChI=1S/35C8H6O4.C7H6O2.2H2O.12HO.16O.54Zr/c35*9-7(10)5-1-2-6(4-3-5)8(11)12;8-7(9)6-4-2-1-3-5-6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h35*1-4,7-8H;1-5,7H;2*1H2;12*1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q35*-4;-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;24*+2;24*+3;6*+4/p-2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | c1ccc(cc1)[C@H]1O[Zr]234567O[C@@H]8O[Zr]9%10%11[O]5[Zr]5%12%13[O@H]4[Zr]4%14%15[O]6[Zr]6(O1)([O@H]79)O[C@@H](O%11)c1ccc(cc1)[C@@H]1O[Zr@@]79[Zr@]%11(O1)[Zr@@]19O[C@H](O7)c7ccc(cc7)[C@H]7O[Zr]9%16%17O[C@H]%18c%19ccc([C@@H]%20O[Zr]%21%22%23%24%25%26O[C@H](c%27ccc8cc%27)O[Zr]8%27%28[O]%24[Zr]%24%29%30[O@@H]%23[Zr]%23%31%32[O]%25[Zr]([O@@H]%268)(O%20)(O[C@H](O%31)c8ccc(cc8)[C@@H]8O[Zr]%20O[C@H]%25O[Zr]%26[O]%20[Zr](O8)O[C@H](O%26)c8ccc([C@@H](O9)O[Zr]9%20%26[O]%17[Zr]%17%31%33%34(O%18)(O[C@@H]%18c%35ccc([C@@H]%36O[Zr]%37%38%39%40%41%42O[C@H](c%43ccc([C@H](O2)O4)cc%43)O[Zr]24%43[O@H]%40[Zr]%40%44%45[O]%39[Zr]%39%46%47[O@H]%41[Zr]%41([O]%422)(O%36)O[C@H](O4)c2ccc([C@@H]4O[Zr]%36O[C@H](c%42ccc([C@@H](O6)O%14)cc%42)O[Zr]6O[C@@H](O[Zr]([O]%366)O4)c4ccc(cc4)[C@H]4O[Zr](O%18)([O]%33[Zr](O7)(O4)([O@H]%16%17)O)([O@@H]9%34)O[C@@H](O%26)c4ccc([C@@H]6O[Zr@]79O[C@H](c%14ccc([C@@H](O%47)O%41)cc%14)O[Zr@]%147[Zr@@]9(O[C@H](O%14)c7ccc([C@@H]9O[Zr]%14%16%17O[C@H](c%18ccc([C@@H](O%38)O%39)cc%18)O[Zr]%18%26%33%34%36%38O[C@@H](c%39ccc([C@@H](O%22)O%23)cc%39)O[Zr]%22%23(O[C@@H]%39O[Zr]%41(O[C@@H](c%42ccc([C@@H]%47O[Zr]%48%49%50%51%52%53O[C@@H](c%54ccc([C@@H](O3)O5)cc%54)O[Zr]35%54O[C@H](O[Zr]%55([O]%485)([O@H]%52[Zr]5([O]%53[Zr]([O@H]%49%54)(O[C@@H](O3)c3ccc([C@H]%48O[Zr@@]%49%52O[C@@H](c%53ccc([C@H](O%15)O%13)cc%53)O[Zr@@]%13%49[Zr@@]%52(O[C@@H](O%13)c%13ccc([C@@H](O%43)O%45)cc%13)O%48)cc3)(O[C@H](O%51)c3ccc([C@H](O%37)O%40)cc3)O[C@@H](O5)c3ccc(cc3)[C@H]3O[Zr]5[O]%13[Zr](O[C@@H](c%15ccc([C@H](O%44)O%46)cc%15)O[Zr]%13O3)O[C@@H](O5)c3ccc([C@H](O%17)O%41)cc3)(O%47)O[C@H](O%55)c3ccc(cc3)[C@H]3O[Zr@]5%13[Zr@]%15(O[C@@H](c%17ccc([C@H](O%30)O%32)cc%17)O[Zr@]5%15O3)O[C@@H](O%13)c3ccc%39cc3)O[C@H](O%50)c3ccc([C@H](O%21)O%24)cc3)c3ccc([C@H]5O[Zr]%13O[C@@H](c%15ccc([C@@H](O%12)O%10)cc%15)O[Zr]%10O[C@H](O[Zr]([O]%13%10)O5)c5ccc([C@@H](O%27)O%29)cc5)cc3)cc%42)O%18)([O@H]%26%22)[O]%14%36)O[C@H](O[Zr]([O]%33%23)([O@@H]%16%38)(O[C@H](O%34)c3ccc([C@H](O%31)O%20)cc3)O9)c3ccc%25cc3)cc7)O6)cc4)cc2)cc%35)O)cc8)O[C@H](O%28)c2ccc([C@H](O%11)O1)cc2)cc%19 |
Number of atoms | 743 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 862455 |
Visibility | Public |
Molecule Tags |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.