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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 | 9:02:12 (hh:mm:ss) |
Error recorded | Semi-empirical geometry optimisation failed. The most likely cause is that either: (1) the geometry was inappropriate; (2) the number of hydrogen atoms or the net charge was inappropriate. Details: *** FAILURE TO LOCATE STATIONARY POINT, TOO MANY STEPS TAKEN |
Molecule Type | heteromolecule |
Residue Name (RNME) | VW9J |
Formula | C88H40O16 |
IUPAC InChI Key | ADBLRAAMJAGHQE-SOQHSMCBSA-N |
IUPAC InChI | InChI=1S/C88H40O16/c1-9-97-69(89)85(70(90)98-10-2)77-53-31-23-17-18-24-19(23)22-29-37(31)55(77)43-47-63-49-45-57-39-27-20(25(17)33(53)35(27)59(45)80(63,77)85)21-26(18)34-36-28(21)40(39)58-46-50-64-48-44-56-38(32(24)54(34)78(56)81(64,60(36)46)86(78,71(91)99-11-3)72(92)100-12-4)30(22)42-41(29)61(43)82-65(47)51-52(66(48)83(82,62(42)44)88(82,75(95)103-15-7)76(96)104-16-8)68(50)84(67(49)51)79(57,58)87(84,73(93)101-13-5)74(94)102-14-6/h9-16H2,1-8H3/t77-,78+,79+,80+,81-,82+,83-,84- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCOC(=O)C1(C(=O)OCC)[C@]23[C@@]41c1c5c6c4c4c7c2c2c8c3c3c1c1[C@@]9%10c3c3c8c8c%11c2c2c7[C@@]7%12c4c4c6[C@]6%13[C@]%14(c5c1c1c%14c5c%14c%13c4c4[C@@]7(C%12(C(=O)OCC)C(=O)OCC)c7c2c%11c2c%11c8c3c3[C@@]9(C%10(C(=O)OCC)C(=O)OCC)c1c1c3c%11c3c2c7c4c%14c3c51)C6(C(=O)OCC)C(=O)OCC |
Number of atoms | 144 |
Net Charge | -8 |
Forcefield | multiple |
Molecule ID | 335499 |
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.