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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) | QZ5U |
Formula | C144H68F240O33Si16 |
IUPAC InChI Key | IRMGQWQLELWTNL-LQOLISKQSA-N |
IUPAC InChI | InChI=1S/C144H70F240O33Si16/c145-33(146,49(177,178)65(209,210)81(241,242)97(273,274)113(305,306)129(337,338)339)1-17-418-389-391-420(385,19-3-35(149,150)51(181,182)67(213,214)83(245,246)99(277,278)115(309,310)131(343,344)345)407-426(25-9-41(161,162)57(193,194)73(225,226)89(257,258)105(289,290)121(321,322)137(361,362)363)399-397-424(405-418,23-7-39(157,158)55(189,190)71(221,222)87(253,254)103(285,286)119(317,318)135(355,356)357)411-425(24-8-40(159,160)56(191,192)72(223,224)88(255,256)104(287,288)120(319,320)136(358,359)360)398-400-427(26-10-42(163,164)58(195,196)74(227,228)90(259,260)106(291,292)122(323,324)138(364,365)366,408-421(386,20-4-36(151,152)52(183,184)68(215,216)84(247,248)100(279,280)116(311,312)132(346,347)348)392-390-419(406-425)18-2-34(147,148)50(179,180)66(211,212)82(243,244)98(275,276)114(307,308)130(340,341)342)413-429(28-12-44(167,168)60(199,200)76(231,232)92(263,264)108(295,296)124(327,328)140(370,371)372)402-404-433(32-16-48(175,176)64(207,208)80(239,240)96(271,272)1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | FC(C(C(CC[Si@]12OO[Si@]3(CCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O[Si@]4(CCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OO[Si@](CCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(O[Si@@]5(OO[Si@@](O[Si@@]6(OO[Si@@](O1)(CCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O[Si@](O)(OO[Si@H](O6)CCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O[Si@H](CCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OO[Si@@](O5)(O)CCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O[Si@@](OO[Si@@](O4)(O[Si@@](O3)(OO[Si@@](O2)(O)CCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(O)CCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(F)(F)F) |
Number of atoms | 501 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 304436 |
Visibility | Public |
Molecule Tags |
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