/CRN_T ts584

Title:	/CRN_T ts584
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335227
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 ts584
O	-0.665981	1.872854	1.307325
O	-1.175286	1.040610	0.342429
C	-0.665877	-0.238607	0.591317
C	-1.552508	-0.988540	-0.861762
H	-1.133039	-0.835886	-1.869223
H	-2.409158	-0.322239	-0.734214
H	-1.792808	-2.037535	-0.659861
C	-1.325508	-0.931506	1.735173
H	-2.417366	-0.900948	1.642652
H	-1.033575	-0.367035	2.630463
H	-0.975868	-1.964894	1.839047
O	3.687310	0.667861	-1.121161
O	2.886925	0.068198	-0.209996
C	1.644944	0.251963	-0.353703
C	0.786358	-0.376451	0.566557
H	1.244066	-1.001096	1.333340
H	-0.344347	-0.919976	-0.442136
H	0.287261	1.908155	1.099743
C	1.253177	1.103736	-1.487110
H	1.671508	0.644945	-2.395673
H	1.851322	2.024611	-1.403879
H	0.178448	1.301780	-1.549330

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	O2	1.372241
O1	H18	0.976221
O2	C3	1.399228
C3	H17	1.278934
C3	C8	1.491183
C3	C15	1.458973
C4	H17	1.280797
C4	H5	1.101923
C4	H7	1.094942
C4	H6	1.092737
C8	H9	1.096197
C8	H11	1.095869
C8	H10	1.097906
O12	O13	1.352935
O13	C14	1.263700
C14	C15	1.406753
C14	C19	1.470921
C15	H16	1.089786
C19	H21	1.101233
C19	H22	1.094594
C19	H20	1.100444

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406107.9902718442	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40610799027184E6	Eh
Nuclear Repulsion	NaN

Report data

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