/CRN_T ts491

Title:	/CRN_T ts491
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334775
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 ts491
O	-0.760589	2.487302	0.096860
O	-1.372766	1.521399	-0.649494
C	-1.694360	0.439008	-0.084475
C	-2.041106	-0.667945	-0.952017
H	-2.156258	-0.348689	-1.993478
H	-2.923295	-1.205776	-0.584496
H	-1.155541	-1.384078	-0.867151
C	-1.765974	0.313184	1.375558
H	-2.811811	0.096546	1.639349
H	-1.432102	1.233993	1.862948
H	-1.166165	-0.557189	1.676101
O	0.506177	-2.032117	-0.461061
O	0.729185	-0.743274	-0.120620
C	1.872982	-0.226854	-0.040104
C	0.852181	1.653636	0.146379
H	0.452010	1.012748	0.912452
H	0.765636	1.451697	-0.912258
H	1.535811	2.448659	0.452001
C	2.965108	-1.162918	-0.316387
H	2.765976	-1.626343	-1.297519
H	2.879902	-2.005244	0.389703
H	3.954999	-0.697745	-0.272290

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	1.365567
O2	C3	1.262632
C3	C8	1.467194
C3	C4	1.448519
C4	H7	1.142048
C4	H5	1.095365
C4	H6	1.096627
C8	H9	1.100133
C8	H10	1.094033
C8	H11	1.098929
O12	O13	1.351573
O13	C14	1.257555
C14	C19	1.464680
C15	H16	1.075985
C15	H18	1.092161
C15	H17	1.081195
C19	H22	1.094630
C19	H21	1.102422
C19	H20	1.103194

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406012.0647060769	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40601206470608E6	Eh
Nuclear Repulsion	NaN

Report data

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