/CRN_T ts480

Title:	/CRN_T ts480
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335002
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 ts480
O	-0.443780	1.849306	0.796460
O	-1.052309	1.301371	-0.307578
C	-1.672006	0.212906	-0.113983
C	-2.009201	-0.553324	-1.249311
H	-0.918550	-1.195800	-1.282132
H	-2.037710	0.010470	-2.187083
H	-2.825002	-1.266736	-1.106291
C	-1.851269	-0.248453	1.267005
H	-2.385466	0.533415	1.824588
H	-0.866524	-0.307041	1.748302
H	-2.381789	-1.204455	1.305370
O	0.417293	-1.619446	-1.205911
O	0.944177	-0.360269	-1.367887
C	1.638632	0.077243	-0.402108
C	1.904802	1.462003	-0.368834
H	0.852264	1.765872	0.267227
H	1.810519	1.967097	-1.335325
H	2.768318	1.758004	0.232551
C	1.977195	-0.847601	0.685053
H	2.523586	-1.698617	0.255081
H	1.049371	-1.284572	1.076228
H	2.557447	-0.351372	1.468580

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	1.374569
O2	C3	1.267383
C3	C8	1.467009
C3	C4	1.410595
C4	H7	1.093135
C4	H5	1.266243
C4	H6	1.094574
C8	H9	1.098900
C8	H10	1.097635
C8	H11	1.094012
O12	O13	1.374544
O13	C14	1.267444
C14	C15	1.410501
C14	C19	1.466929
C15	H18	1.093133
C15	H17	1.094584
C15	H16	1.266786
C19	H22	1.094006
C19	H21	1.097643
C19	H20	1.098930

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406294.0717592745	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40629407175927E6	Eh
Nuclear Repulsion	NaN

Report data

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