/CRN_T ts399

Title:	/CRN_T ts399
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335257
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 ts399
O	-1.138803	1.899563	-1.019808
O	-1.114145	1.342186	0.198595
C	-1.742651	0.275208	0.350036
C	-1.610561	-0.382550	1.651789
H	-1.241370	0.323137	2.404681
H	-0.850672	-1.179909	1.510284
H	-2.556805	-0.837104	1.968672
C	-2.481131	-0.259669	-0.787194
H	-1.740271	-0.509477	-1.561771
H	-3.073083	0.559292	-1.221813
H	-3.080278	-1.134939	-0.518120
O	0.849632	-1.885977	0.565082
O	0.604170	-1.148346	-0.577980
C	1.532991	-0.272728	-0.424260
C	1.679938	0.813572	-1.399273
H	0.730528	1.391888	-1.412541
H	1.841989	0.385047	-2.396962
H	2.518683	1.472028	-1.150078
C	2.159375	-0.611785	0.754708
H	2.578314	-1.086996	1.635009
H	2.792397	0.656323	0.946829
H	3.341752	0.191237	0.484115

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	1.340069
O2	C3	1.247555
C3	C8	1.457648
C3	C4	1.464464
C4	H6	1.110512
C4	H7	1.096546
C4	H5	1.095966
C8	H10	1.099999
C8	H9	1.100567
C8	H11	1.094292
O12	O13	1.382368
O13	C14	1.285708
C14	C19	1.377419
C14	C15	1.467069
C15	H17	1.097850
C15	H18	1.095060
C15	H16	1.111757
C19	H20	1.084557
C19	H21	1.430288

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406007.667341324	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40600766734132E6	Eh
Nuclear Repulsion	NaN

Report data

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