Click table to toggle details.
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) | CNBV |
Formula | C198H378O62Si22 |
IUPAC InChI Key | UDDJZNDUFNHYPB-LWRAESRLSA-N |
IUPAC InChI | InChI=1S/C198H396O62Si22/c1-19-37-55-91-145-261(146-92-56-38-20-2,147-93-57-39-21-3)235-277-247-269(161-101-65-47-29-11,162-102-66-48-30-12)239-265(157-97-61-43-25-7,158-98-62-44-26-8)241-272(167-107-71-53-35-17,168-108-72-54-36-18)252-282-254-276(179-125-89-143-197(231)232,180-126-90-144-198(233)234)246-268(171-117-81-135-189(215)216,172-118-82-136-190(217)218)244-273(173-119-83-137-191(219)220,174-120-84-138-192(221)222)249-279(237-263(151-109-73-127-181(199)200,152-110-74-128-182(201)202)153-111-75-129-183(203)204)256-280(260-282,238-264(154-112-76-130-184(205)206,155-113-77-131-185(207)208)156-114-78-132-186(209)210)250-274(175-121-85-139-193(223)224,176-122-86-140-194(225)226)243-267(169-115-79-133-187(211)212,170-116-80-134-188(213)214)245-275(177-123-87-141-195(227)228,178-124-88-142-196(229)230)253-281(257-277,259-279)251-271(165-105-69-51-33-15,166-106-70-52-34-16)242-266(159-99-63-45-27-9,160-100-64-46-28-10)240-270(163-103-67-49-31-13,164-104-68-50-32-14)248-278(255-277,258-282)236-262(148-94-58-40-22-4,149-95-59-41-23-5)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)/t277-,278-,279-,280-,281-,282-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCC[Si](O[Si@@]12O[Si@]34O[Si](CCCCCC)(CCCCCC)O[Si](O[Si](O[Si@@](O1)(O[Si@]1(O[Si](O[Si](O[Si](O2)(CCCCCC)CCCCCC)(CCCCCC)CCCCCC)(CCCCCC)CCCCCC)O[Si](CCCCC(=[O-])O)(CCCCC(=[O-])O)O[Si](O[Si](O[Si@@](O4)(O[Si](CCCCC(=[O-])O)(CCCCC(=[O-])O)CCCCC(=[O-])O)O[Si@](O1)(O[Si](CCCCC(=[O-])O)(CCCCC(=[O-])O)CCCCC(=[O-])O)O[Si](O[Si](O[Si](O3)(CCCCC(=[O-])O)CCCCC(=[O-])O)(CCCCC(=[O-])O)CCCCC(=[O-])O)(CCCCC(=[O-])O)CCCCC(=[O-])O)(CCCCC(=[O-])O)CCCCC(=[O-])O)(CCCCC(=[O-])O)CCCCC(=[O-])O)O[Si](CCCCCC)(CCCCCC)CCCCCC)(CCCCCC)CCCCCC)(CCCCCC)CCCCCC)(CCCCCC)CCCCCC |
Number of atoms | 660 |
Net Charge | -18 |
Forcefield | multiple |
Molecule ID | 1158620 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.