/CRN_T ts417

Title:	/CRN_T ts417
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335115
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 ts417
O	0.312005	-0.228542	1.061368
O	-0.627234	0.754183	0.924640
C	-1.776974	0.288351	0.384570
C	-2.644497	1.440160	0.052762
H	-2.783108	2.073687	0.939332
H	-3.622810	1.100857	-0.302698
H	-2.164877	2.049820	-0.725290
C	-2.061196	-0.994632	0.207502
H	-1.371061	-1.775518	0.524628
H	-0.461373	-1.380839	-1.401004
H	-3.025900	-1.270976	-0.216884
O	0.386601	-1.809977	-1.602164
O	0.732943	0.151107	-1.144783
C	1.255289	-0.054454	0.008712
C	2.158900	1.168248	0.352810
H	1.473634	2.016848	0.462223
H	2.864856	1.359602	-0.461495
H	2.683472	0.995402	1.297474
C	2.137009	-1.242440	0.032174
H	2.954644	-1.185482	-0.694672
H	1.143807	-1.838102	-0.717490
H	2.435871	-1.617302	1.018284

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	O2	1.366240
O1	C14	1.424140
O2	C3	1.352988
C3	C4	1.479648
C3	C8	1.325964
C4	H5	1.098442
C4	H7	1.098674
C4	H6	1.094794
C8	H9	1.089329
C8	H11	1.089552
H10	O12	0.971434
O12	H21	1.164818
O13	C14	1.282829
C14	C19	1.479626
C14	C15	1.558819
C15	H16	1.096213
C15	H17	1.094570
C15	H18	1.094277
C19	H22	1.096472
C19	H20	1.095480
C19	H21	1.379587

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406299.468679318	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40629946867932E6	Eh
Nuclear Repulsion	NaN

Report data

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