/CRN_T ts343

Title:	/CRN_T ts343
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334779
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 ts343
O	-0.519098	0.680018	-1.427511
O	-2.422201	0.698342	-1.082272
O	-2.260456	-0.261695	-0.166141
C	0.057901	0.502947	0.891414
C	-0.156336	-0.105843	-0.438140
C	-0.462330	1.702412	1.111659
H	-1.082154	2.162636	0.335919
H	-0.339446	2.203927	2.074560
H	-2.525504	-1.082868	-0.611385
C	0.835116	-0.280853	1.888928
H	1.821046	-0.581366	1.500046
H	0.305005	-1.202756	2.170247
H	0.996540	0.304268	2.802319
C	-0.006384	-1.580443	-0.652912
H	-0.555345	-2.147908	0.109786
H	1.045232	-1.902746	-0.603799
H	-0.396905	-1.832396	-1.647618
C	1.171088	0.634842	-1.489657
H	1.328817	1.712519	-1.405485
H	1.264576	0.261094	-2.513298
H	1.900838	0.115870	-0.846659

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	C5	1.314545
O2	O3	1.336835
O3	H9	0.970988
C4	C10	1.487764
C4	C5	1.477916
C4	C6	1.325844
C5	C14	1.497684
C6	H8	1.092610
C6	H7	1.094423
C10	H11	1.101634
C10	H12	1.100028
C10	H13	1.096680
C14	H16	1.100994
C14	H17	1.097919
C14	H15	1.097763
C18	H20	1.093741
C18	H19	1.092405
C18	H21	1.102412
C18	O1	1.691932

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209075.4209141508	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20907542091415E6	Eh
Nuclear Repulsion	NaN

Report data

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