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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) | MZ7C |
Formula | C198H380O98Si22 |
IUPAC InChI Key | DXXYEIBCGPYGHY-AIAYDDMOSA-N |
IUPAC InChI | InChI=1S/C198H396O98Si22/c1-19-37-55-91-145-235-297(236-146-92-56-38-20-2,237-147-93-57-39-21-3)271-313-283-305(251-155-101-65-47-29-11,252-156-102-66-48-30-12)275-301(247-151-97-61-43-25-7,248-152-98-62-44-26-8)277-308(257-161-107-71-53-35-17,258-162-108-72-54-36-18)288-318-290-312(269-179-125-89-143-197(231)232,270-180-126-90-144-198(233)234)282-304(261-171-117-81-135-189(215)216,262-172-118-82-136-190(217)218)280-309(263-173-119-83-137-191(219)220,264-174-120-84-138-192(221)222)285-315(273-299(241-163-109-73-127-181(199)200,242-164-110-74-128-182(201)202)243-165-111-75-129-183(203)204)292-316(296-318,274-300(244-166-112-76-130-184(205)206,245-167-113-77-131-185(207)208)246-168-114-78-132-186(209)210)286-310(265-175-121-85-139-193(223)224,266-176-122-86-140-194(225)226)279-303(259-169-115-79-133-187(211)212,260-170-116-80-134-188(213)214)281-311(267-177-123-87-141-195(227)228,268-178-124-88-142-196(229)230)289-317(293-313,295-315)287-307(255-159-105-69-51-33-15,256-160-106-70-52-34-16)278-302(249-153-99-63-45-27-9,250-154-100-64-46-28-10)276-306(253-157-103-67-49-31-13,254-158-104-68-50-32-14)284-314(291-313,294-318)272-298(238-148-94-58-40-22-4,239-149-95-59-41-23-5)240-150-96-60-42-24-6/h19-180H2,1-18H3,(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)/t313-,314-,315-,316-,317-,318-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCO[Si]1(OCCCCCC)O[Si](OCCCCCC)(OCCCCCC)O[Si@@]2(O[Si@]34O[Si@@]5(O[Si@@](O[Si@@](O[Si](O1)(OCCCCCC)OCCCCCC)(O[Si](OCCCCC(=[O-])O)(OCCCCC(=[O-])O)O[Si](OCCCCC(=[O-])O)(OCCCCC(=[O-])O)O[Si](O5)(OCCCCC(=[O-])O)OCCCCC(=[O-])O)O[Si@](O2)(O[Si](OCCCCCC)(OCCCCCC)O[Si](O[Si](O3)(OCCCCCC)OCCCCCC)(OCCCCCC)OCCCCCC)O[Si](OCCCCCC)(OCCCCCC)OCCCCCC)(O[Si](OCCCCC(=[O-])O)(OCCCCC(=[O-])O)O[Si](O[Si](O4)(OCCCCC(=O)O)OCCCCC(=O)O)(OCCCCC(=[O-])O)OCCCCC(=[O-])O)O[Si](OCCCCC(=[O-])O)(OCCCCC(=[O-])O)OCCCCC(=[O-])O)O[Si](OCCCCC(=[O-])O)(OCCCCC(=[O-])O)OCCCCC(=[O-])O)O[Si](OCCCCCC)(OCCCCCC)OCCCCCC |
Number of atoms | 698 |
Net Charge | -18 |
Forcefield | multiple |
Molecule ID | 1157845 |
Visibility | Public |
Molecule Tags |
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