/CRN_T ts204

Title:	/CRN_T ts204
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335205
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

21
/CRN_T ts204
O	-1.371182	-0.708744	-0.645583
O	-2.904774	1.174621	-0.133274
O	-1.629523	1.299918	-0.251409
C	0.058654	0.026938	0.711307
C	0.781287	0.023334	-0.448899
C	-0.915998	1.108905	0.951110
H	-0.442716	2.072997	1.202958
H	-1.652113	0.839159	1.719068
H	-2.288786	-0.330381	-0.668011
C	0.148842	-1.061207	1.711290
H	1.168268	-1.444554	1.842729
H	-0.491197	-1.878120	1.337333
H	-0.239801	-0.749631	2.689094
C	1.475779	-1.221669	-0.843670
H	2.163109	-1.587840	-0.067938
H	2.032257	-1.104178	-1.781090
H	0.695698	-1.988054	-0.990820
C	0.845169	1.168645	-1.383533
H	0.531050	2.120059	-0.939896
H	0.171336	0.967261	-2.230159
H	1.864640	1.272541	-1.780607

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	0.992803
O2	O3	1.286825
O3	C6	1.411260
C4	C10	1.480595
C4	C6	1.475840
C4	C5	1.366854
C5	C18	1.479648
C5	C14	1.479255
C6	H8	1.097446
C6	H7	1.103130
C10	H11	1.097023
C10	H13	1.097371
C10	H12	1.103105
C14	H15	1.099211
C14	H16	1.096461
C14	H17	1.103415
C18	H19	1.095752
C18	H21	1.098992
C18	H20	1.100628

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209028.741491665	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20902874149166E6	Eh
Nuclear Repulsion	NaN

Report data

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