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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 | 1 day, 15:56:05 (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) | B0KG |
Formula | C81H55F85O10 |
IUPAC InChI Key | MBNWFWQMDPUPGE-ACSZXEJBSA-N |
IUPAC InChI | InChI=1S/C81H55F85O10/c1-28(37(167)172-18-13-42(82,83)47(92,93)52(102,103)57(112,113)62(122,123)67(132,133)72(142,143)77(152,153)154)23-34(39(169)174-20-15-44(86,87)49(96,97)54(106,107)59(116,117)64(126,127)69(136,137)74(146,147)79(158,159)160)25-32(30-9-5-3-6-10-30)24-33(31-11-7-4-8-12-31)26-35(40(170)175-21-16-45(88,89)50(98,99)55(108,109)60(118,119)65(128,129)70(138,139)75(148,149)80(161,162)163)27-36(41(171)176-22-17-46(90,91)51(100,101)56(110,111)61(120,121)66(130,131)71(140,141)76(150,151)81(164,165)166)29(2)38(168)173-19-14-43(84,85)48(94,95)53(104,105)58(114,115)63(124,125)68(134,135)73(144,145)78(155,156)157/h3-12,28-29,32-36,38,168H,13-27H2,1-2H3/t28-,29+,32+,33+,34-,35+,36+,38+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H](C(=O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C[C@@H](C(=O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](C(=O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C[C@@H]([C@@H]([C@H](OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)C)C(=O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F |
Number of atoms | 231 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 613262 |
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.