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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) | ZP5X |
Formula | H200O268Si168 |
IUPAC InChI Key | CXVJFNSJLBFTRP-NZINAIRWSA-N |
IUPAC InChI | InChI=1S/H200O268Si168/c1-325(33-269)89-341(17)97-333(9,41-277)121-381-177-389(129-341)181-385-125-337(13,45-281)101-349(25)109-354(30)106-346(22)94-330(6,38-274)118-362(59-295,60-296)151-371(77-313,78-314)159-376(84-320)160-372(79-315,80-316)152-364(63-299,64-300)120-332(8,40-276)96-348(24)108-356(32)111-351(27)103-339(15,47-283)126-386-182-390-130-342(18)90-326(2,34-270)114-358(51-287,52-288)146-366(67-303,68-304)154-373(81-317,153-365(65-301,66-302)145-357(49-285,50-286)113-325)161-405-165-377(85-321)167-407(201-381)229-419(209-389,225-405)233-411(205-385)171-379(87-323)172-412(206-386)234-420(210-390,226-405)230-408(168-377)202-382(178-390,122-334(10,42-278)98-342)186-395-135-347(23)95-331(7,39-275)119-363(61-297,62-298)150-370(75-311,76-312)158-375(83-319)157-369(73-309,74-310)149-361(57-293,58-294)117-329(5,37-273)93-345(21)105-353(29)110-350(26)102-338(14,46-282)127-387-183-391-131-343(19)91-327(3,35-271)115-359(53-289,54-290)147-367(69-305,70-306)155-374(82-318)156-368(71-307,7 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [SiH3]O[Si@]12O[Si@@]34O[Si@]56O[Si@@]78O[Si@]9(O[SiH3])O[Si@@]%10%11O[Si@]%12(O8)O[Si@@]8%13O[Si@@]%14%15O[Si@@]%16%17O[Si@]%18(O7)O[Si@@]7(O9)O[Si@]9%19O[Si@]%20(O%18)O[Si@@](O[Si@@]%18(O[Si@]%21%22O[Si@]%23(O6)O[Si@@]6(O3)O[Si@]3%24O[Si@]%25(O[Si@]%26%27O[Si@@]%28(O4)O[Si@@]4(O5)O[Si@]5%29O[Si@]%30%31O[Si@@]%32(O%27)O[Si@@]%27%33O[Si@@]%34(O%26)O[Si@@]%26(O%28)O[Si@]%28(O4)O[Si@](O[Si@@](O%26)(O[Si@](O[Si](O[Si](O1)(O[SiH3])O[SiH3])(O[SiH3])O[SiH3])(O)O[SiH3])O)(O)O[Si@@]1(O[Si@]4(O%12)O[Si@](O%10)(O[Si@](O1)(O)O[SiH3])O[Si@@]1%10O[Si@@]%12(O%11)O[Si@]%11%26O[Si@]%35(O%13)O[Si@]%13(O%15)O[Si@]%15(O%17)O[Si@]%17%36O[Si@@]%37(O7)O[Si@@]7(O%19)O[Si@]%19(O%36)O[Si@@]%36(O[Si@](O%16)(O%20)O[Si@](O[Si@]%16(O[Si@]%20(O[Si@]%38(O%23)O[Si@@]%23(O[Si@]%39(O%24)O[Si@]%24(O[Si@](O3)(O[Si@](O6)(O%21)O[Si@@](O[Si@@](O[Si](O[Si](O2)(O[SiH3])O[SiH3])(O[SiH3])O[SiH3])(O)O[SiH3])(O)O%18)O[Si@@](O)(O[SiH3])O[Si@@](O%24)(O)O[Si@@](O)(O[SiH3])O[Si](O[Si](O[Si@](O[Si@@](O%25)(O%39)O%32)(O[SiH3])O[Si](O[S |
Number of atoms | 636 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 302671 |
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.