/CRN_T f625

Title:	/CRN_T f625
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334619
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 f625
O	-0.411362	2.105776	0.863189
O	-1.331733	1.449311	0.124626
C	-1.715145	0.343825	0.554540
C	-2.779660	-0.321426	-0.213857
H	-2.918782	0.181570	-1.177048
H	-3.719876	-0.289632	0.355977
H	-2.499086	-1.369629	-0.372645
C	-1.286893	-0.084649	1.886342
H	-1.716597	0.620305	2.615321
H	-0.202835	0.061434	1.954972
H	-1.595294	-1.114082	2.095147
O	-0.191529	-1.112403	-0.463665
O	1.081858	-0.896865	0.101892
C	1.999443	-0.204288	-0.712276
C	3.210191	-0.715349	-0.796912
H	1.436650	-1.767648	0.353716
H	3.980749	-0.189441	-1.359590
H	3.483081	-1.654531	-0.308200
C	1.419230	1.015646	-1.273538
H	0.955280	1.621556	-0.463725
H	0.610317	0.737704	-1.961389
H	2.191991	1.582814	-1.802878

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	1.350373
O2	C3	1.246567
C3	C8	1.463109
C3	C4	1.471796
C4	H6	1.099877
C4	H7	1.096661
C4	H5	1.095489
C8	H10	1.096007
C8	H11	1.094734
C8	H9	1.101370
O12	O13	1.409903
O13	H16	0.973424
O13	C14	1.408721
C14	C15	1.316912
C14	C19	1.462840
C15	H17	1.089471
C15	H18	1.093330
C19	H20	1.112732
C19	H22	1.095007
C19	H21	1.097602

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406267.2820936241	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40626728209362E6	Eh
Nuclear Repulsion	NaN

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