/CRN_T ts437

Title:	/CRN_T ts437
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335249
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 ts437
O	-1.026677	0.824028	-1.639712
O	-0.790947	0.961328	-0.273199
C	-2.078903	-1.022316	0.051290
C	-1.793390	-0.909003	1.458913
H	-0.725799	-1.154527	1.646874
H	-2.432300	-1.621040	2.000931
H	-1.996435	0.111862	1.801128
C	-2.400813	-1.287786	-1.096860
H	-1.612428	-0.104706	-1.588739
H	-1.653758	1.529134	-1.874032
H	-2.865511	-1.812098	-1.919282
O	1.213629	-1.359541	1.669568
O	1.455868	-0.047096	1.567654
C	1.692391	0.400223	0.430374
C	1.964241	1.840937	0.337002
H	1.109147	2.277220	-0.197398
H	2.889028	2.027813	-0.224755
H	2.029159	2.279588	1.339029
C	1.752239	-0.533520	-0.689101
H	0.808080	-1.094531	-0.699614
H	2.525376	-1.283386	-0.460830
H	1.937806	-0.022582	-1.639241

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	H9	1.099204
O1	H10	0.972271
O1	O2	1.393476
C3	C4	1.440750
C3	C8	1.221618
C4	H7	1.095674
C4	H5	1.111468
C4	H6	1.099539
C8	H11	1.080381
O12	O13	1.338499
O13	C14	1.244766
C14	C15	1.469108
C14	C19	1.459000
C15	H18	1.095758
C15	H17	1.098055
C15	H16	1.098687
C19	H20	1.098308
C19	H21	1.100975
C19	H22	1.094650

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406139.344875316	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40613934487532E6	Eh
Nuclear Repulsion	NaN

Report data

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