C100H2F200 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)9FIT
FormulaC100H2F200
IUPAC InChI Key
CRJXSJFAZTWFEU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C100H2F200/c101-1(102)3(105,106)5(109,110)7(113,114)9(117,118)11(121,122)13(125,126)15(129,130)17(133,134)19(137,138)21(141,142)23(145,146)25(149,150)27(153,154)29(157,158)31(161,162)33(165,166)35(169,170)37(173,174)39(177,178)41(181,182)43(185,186)45(189,190)47(193,194)49(197,198)51(201,202)53(205,206)55(209,210)57(213,214)59(217,218)61(221,222)63(225,226)65(229,230)67(233,234)69(237,238)71(241,242)73(245,246)75(249,250)77(253,254)79(257,258)81(261,262)83(265,266)85(269,270)87(273,274)89(277,278)91(281,282)93(285,286)95(289,290)97(293,294)99(297,298)100(299,300)98(295,296)96(291,292)94(287,288)92(283,284)90(279,280)88(275,276)86(271,272)84(267,268)82(263,264)80(259,260)78(255,256)76(251,252)74(247,248)72(243,244)70(239,240)68(235,236)66(231,232)64(227,228)62(223,224)60(219,220)58(215,216)56(211,212)54(207,208)52(203,204)50(199,200)48(195,196)46(191,192)44(187,188)42(183,184)40(179,180)38(175,176)36(171,172)34(167,168)32(163,164)30(159,160)28(155,156)26(151,152)24(147,148)22(143,144)20(139,140)18(135,136)16(131,132)14(127,128)12(123,124)10(119,120)8(115,116)6(111,112)4(107,108)2(103)104/h1-2H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(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)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
Number of atoms302
Net Charge0
Forcefieldmultiple
Molecule ID714596
Tautomer Group IDNone
Visibility Public
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Processing Information

QM Processing Stage

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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:

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Hessian Based:

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Current Processing StateCompleted
Total Processing Time10:52:11 (hh:mm:ss)

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