/CRN_T ts569

Title:	/CRN_T ts569
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334868
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

22
/CRN_T ts569
O	-1.112914	1.711323	-0.891115
O	-0.843594	0.389839	-1.154554
C	-1.303378	-0.424086	-0.221923
C	-1.046489	-1.777708	-0.462315
H	-0.600025	-2.074084	-1.409849
H	-2.204968	-1.394565	-0.822181
H	-1.312126	-2.506785	0.300191
C	-2.014132	0.109878	0.957330
H	-2.841725	0.764987	0.661624
H	-1.300542	0.696770	1.547321
H	-2.373221	-0.719312	1.576031
O	0.877214	-1.834836	0.304840
O	0.761263	-0.599693	0.896925
C	1.472576	0.360776	0.324325
C	1.328216	1.626678	0.764850
H	-0.269740	1.950582	-0.417561
H	1.973535	2.412861	0.371734
H	0.759421	1.828088	1.676296
C	2.354704	-0.037868	-0.791545
H	1.747629	-0.439066	-1.612174
H	3.000643	-0.859785	-0.460756
H	2.947654	0.816005	-1.137495

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H16	0.996214
O1	O2	1.374137
O2	C3	1.320483
C3	C8	1.476796
C3	C4	1.398596
C4	H7	1.087902
C4	H5	1.088573
C4	H6	1.272154
C8	H9	1.096138
C8	H10	1.096240
C8	H11	1.095122
O12	O13	1.374622
O13	C14	1.325269
C14	C15	1.348113
C14	C19	1.477239
C15	H18	1.093082
C15	H17	1.090440
C19	H21	1.096451
C19	H20	1.096783
C19	H22	1.095614

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406212.7593943349	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40621275939433E6	Eh
Nuclear Repulsion	NaN

Report data

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