/CRN_T ts270

Title:	/CRN_T ts270
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334860
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 ts270
O	-3.007356	-0.178532	0.156512
O	-3.546388	1.052438	0.448764
O	-2.837359	1.559914	1.493628
C	0.334309	0.178754	0.570452
C	1.416367	-0.436112	-0.274162
C	-0.678589	1.035544	0.073933
H	-0.836653	0.901015	-1.013678
H	-1.919235	1.675989	1.041072
H	-3.327406	-0.740088	0.882098
C	0.070877	-0.205658	1.831883
H	2.092456	-0.976049	0.408600
H	0.575669	-1.065202	2.288931
H	-0.721072	0.293245	2.397485
C	0.838142	-1.430086	-1.258342
H	0.295437	-2.236737	-0.746640
H	1.633945	-1.884683	-1.865175
H	0.134704	-0.941310	-1.948406
C	2.215398	0.639185	-0.978704
H	2.656591	1.349355	-0.265686
H	1.579322	1.210023	-1.673027
H	3.030841	0.198996	-1.569537

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	0.971727
O1	O2	1.375228
O2	O3	1.360880
O3	H8	1.030161
C4	C5	1.504089
C4	C10	1.344759
C4	C6	1.416538
C5	H11	1.102176
C5	C14	1.513585
C5	C18	1.513636
C6	H7	1.107239
C10	H13	1.093615
C10	H12	1.096597
C14	H15	1.098660
C14	H16	1.099184
C14	H17	1.099962
C18	H19	1.098812
C18	H21	1.098998
C18	H20	1.101151

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208998.343030603	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.2089983430306E6	Eh
Nuclear Repulsion	NaN

Report data

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