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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) | 8JFZ |
Formula | O488Si260 |
IUPAC InChI Key | XHTZJLWRWTTZFX-WMRRVKSXSA-N |
IUPAC InChI | InChI=1S/H224O488Si260/c1-489-81-525-111-519(33)115-553-119-523(37)121-555-117-521(35)113-539(83-491-3)219-650-257-579-147-548-104-502-102-544-144-578-174-590-184-610-182-588-164-566-132-530-90-496-92-534-128-538-96-498-94-536-126-532-88-494-86-528(110-506(7)8)130-562-154-558-158-586-160-560-156-574-142-541-97-499-99-545-145-575-171-601-187-591-185-593-161-563-133-531-87-493-85-527(109-505(5)6)129-561-153-557-157-585-159-559-155-573-141-542-98-500-100-546-146-576-172-602-188-592-186-594-162-564(134-532)236-641(204-510(15)16,292-620(45,46)216-558)336-693-368-663(246-562)268-598-168-570(138-536)254-669-270-596-166-568(136-534)248-661-232-554(116-520(34)112-526(124-530)82-490-2)120-524(38)122-556-118-522(36)114-540(84-492-4)220-651-258-580-148-547-103-501-101-543-143-577-173-589-183-609-181-587-163-565-131-529(123-525)89-495-91-533-127-537-95-497-93-535(125-531)137-569-167-597-191-613-197-605-177-581-149-550-106-504-108-552-152-584-180-608-200-616-194-600-170-572(140-538)252-667(266-594,3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[SiH2]O[Si@H]1O[Si@@H]2O[SiH2]O[Si@H]3O[Si@@H]4O[SiH2]O[Si@@H]5O[Si@@H]6O[Si@]78O[Si@]9%10O[Si@@H](O2)O[Si@@H]2O[Si@H]%11O[Si@@H]%12O[Si@H]%13O[Si@@H]%14O[SiH2]O[Si@H]%15O[Si@H]%16O[Si@]%17%18O[Si@]%19%20O[Si@@]%21(O%13)O[Si@@H]%13O[Si@@H]%22O[Si@@H]%23O[Si@]%24(O%11)O[Si@@]%11%25O[Si@@]%26%27O[Si@]%28(O%10)O[Si@]%10%29O[Si@H](O[Si@H](O1)O)O[Si@H](O)O[Si@@H]1O[Si@H](O)O[Si@H](O[SiH2]O)O[Si@]%30%31O[Si@H]%32O[Si@H]%33O[Si@H](O[Si@@H](O[Si@H](O3)O%10)O8)O[Si@]3(O1)O[Si@](O[Si](O[Si@@](O2)(O%29)O[SiH](O)O)(O)O)(O%26)O[Si](O)(O)O[Si@]1(O[Si@]28O[Si@]%10(O[Si@@]%26(O%28)O[Si@]%28(O%24)O[Si@@]%24(O7)O[Si@@]7%29O[Si@@H](O4)O[Si@@H](O9)O[Si@@H](O%23)O[Si@]49O[Si@H]%23O[Si@H]%34O[Si@H]%35O[Si@@]%36(O%22)O[Si@@]%22%37O[Si@]%38%39O[Si@](O%28)(O9)O[Si@@]9(O%21)O[Si@]%21(O%11)O[Si@]%11(O2)O[Si@@]2%28O[Si@@]%40%41O[Si](O[Si@@](O[Si](O[Si@@](O%12)(O%27)O[SiH](O)O)(O)O)(O[Si@](O%25)(O%19)O[Si@@](O%14)(O[SiH](O)O)O[Si](O)(O)O[Si@](O%18)(O%28)O[Si](O)(O)O[Si@]%12%14O[Si@@]%18%19O[Si@]%25(O[Si@@]%27(O%2 |
Number of atoms | 748 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 307523 |
Visibility | Public |
Molecule Tags |
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