trans-chlordane | C₁₀H₆Cl₈ | MD Topology | NMR | X-Ray

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Molecule Type	heteromolecule
Residue Name (RNME)	8018
Formula	C₁₀H₆Cl₈
IUPAC InChI Key	BIWJNBZANLAXMG-GPTKHRSPSA-N
IUPAC InChI	InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3+,4-,5-,8+,9-/m0/s1
IUPAC Name
Common Name	trans-chlordane
Canonical SMILES (Daylight)	Cl[C@@H]1C[C@H]2[C@@H]([C@H]1Cl)[C@]1(C([C@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl
Number of atoms	24
Net Charge	0
Forcefield	multiple
Molecule ID	1922
ChemSpider ID	16736487
Visibility	Public
Molecule Tags	ATB3.0 validation cycloalkane cyclohexane dichloro ethene monochloro SAMPL1

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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	Completed
Total Processing Time	5 days, 3:12:33 (hh:mm:ss)

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