/CRN_T ts121

Title:	/CRN_T ts121
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335018
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 ts121
O	-2.972514	-1.562592	-0.787782
O	-2.127121	-0.829152	-1.587522
O	-1.369144	-0.058155	-0.796039
C	0.106650	0.205018	0.623674
C	1.285506	0.026062	-0.239704
C	-0.500349	1.458564	0.746759
H	-0.003625	2.333332	0.320908
H	-1.091245	1.637777	1.650442
H	-1.380890	1.041286	-0.141982
C	-0.284814	-0.877330	1.558073
H	-0.231387	-1.861224	1.079026
H	-1.311867	-0.717993	1.905083
H	0.383064	-0.866674	2.433333
C	2.143042	-0.960731	-0.005464
H	2.001676	-1.677977	0.804961
H	3.035093	-1.081415	-0.624856
H	-3.736946	-0.975186	-0.685472
C	1.480016	1.002027	-1.347003
H	1.723691	2.004261	-0.966087
H	0.554366	1.075066	-1.933989
H	2.296798	0.685035	-2.006359

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	H17	0.969469
O1	O2	1.375575
O2	O3	1.339929
O3	H9	1.279335
C4	C5	1.472124
C4	C6	1.398205
C4	C10	1.482506
C5	C14	1.328155
C5	C18	1.488775
C6	H7	1.092385
C6	H8	1.094494
C6	H9	1.318838
C10	H12	1.095737
C10	H11	1.095623
C10	H13	1.101024
C14	H15	1.091428
C14	H16	1.092687
C18	H19	1.099522
C18	H21	1.096525
C18	H20	1.098506

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209096.033525705	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.2090960335257E6	Eh
Nuclear Repulsion	NaN

Report data

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