H106O140Si70 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QL3C
FormulaH106O140Si70
IUPAC InChI Key
ZYDOMMVRUUWIFL-TVAXXMHUSA-N
IUPAC InChI
InChI=1S/H106O140Si70/c1-141-55-154-57-144-59-156-61-146-63-158-65-148-67-160-69-150-71-162-72-151-70-161-68-149-66-159-64-147-62-157-60-145-58-155-56-142-54-143-74-191(32,33)88-172-99-194(37,76-152-73-181(2,3)4)98-164(79-183(8,9)10)102-204(47)104-166(81-185(14,15)16)106-206(49)108-168(83-187(20,21)22)110-208(51)112-170(85-189(26,27)28)114-210(53)116-171(86-190(29,30)31)115-209(52)113-169(84-188(23,24)25)111-207(50)109-167(82-186(17,18)19)107-205(48)105-165(80-184(11,12)13)103-203(46)101-163(78-182(5,6)7)87-192(34,35)75-153-77-193(36,89-154)100-173(119-203)118-196(39,91-156)121-175(135-205)123-198(41,93-158)125-177(137-207)127-200(43,95-160)129-179(139-209)131-202(45,97-162)133-180(140-210)132-201(44,96-161)130-178(138-208)128-199(42,94-159)126-176(136-206)124-197(40,92-157)122-174(134-204)120-195(38,90-155)117-172/h1-53,154-180H,141-153H2/t154-,155+,156-,157+,158-,159+,160-,161+,162-,163-,164+,165-,166+,167-,168+,169-,170+,171-,172+,173+,174-,175+,176-,177+,178-,179+,180-,193+,194-,19
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[SiH2]O[Si@@H]1O[SiH2]O[Si@@H]2O[SiH2]O[Si@@H]3O[SiH2]O[Si@@H]4O[SiH2]O[Si@@H]5O[SiH2]O[Si@@H]6O[SiH2]O[Si@@H]7O[SiH2]O[Si@@H]8O[SiH2]O[Si@@H]9O[SiH2]O[SiH2]O[Si](O[Si@@H]%10O[Si@](O9)(O[Si@@H]9O[Si@](O8)(O[Si@@H]8O[Si@](O7)(O[Si@@H]7O[Si@](O6)(O[Si@@H]6O[Si@](O5)(O[Si@@H]5O[Si@](O4)(O[Si@@H]4O[Si@](O3)(O[Si@@H]3O[Si@](O2)(O[Si@@H]2O[Si@@](O1)(O)O[SiH2]O[Si](O)(O)O[Si@H](O[Si@@](O2)(O)O[Si@@H](O[Si](O)(O)O)O[Si@@](O3)(O)O[Si@@H](O[Si](O)(O)O)O[Si@@](O4)(O)O[Si@@H](O[Si](O)(O)O)O[Si@@](O5)(O)O[Si@H](O[Si@@](O6)(O)O[Si@@H](O[Si](O)(O)O)O[Si@@](O7)(O)O[Si@@H](O[Si](O)(O)O)O[Si@@](O8)(O)O[Si@@H](O[Si](O)(O)O)O[Si@@](O9)(O)O[Si@@H](O[Si](O)(O)O)O[Si@@](O%10)(O)O[SiH2]O[Si](O)(O)O)O[Si](O)(O)O)O[Si](O)(O)O)O)O)O)O)O)O)O)O)(O)O
Number of atoms316
Net Charge0
Forcefieldmultiple
Molecule ID271141
Visibility Public
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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time6:09:16 (hh:mm:ss)

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