/CRN_T ts452

Title:	/CRN_T ts452
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334857
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 ts452
O	0.096462	0.785847	0.335179
O	-1.148662	-0.505256	1.206652
C	-1.876628	-0.420495	0.202348
C	-2.865925	0.687608	0.125076
H	-2.296743	1.607147	-0.074710
H	-3.349608	0.806359	1.102278
H	-3.620461	0.547788	-0.657661
C	-1.595617	-1.234689	-0.917173
H	-1.098827	-2.185130	-0.697859
H	-0.488276	-0.653616	-1.370201
H	-2.294263	-1.246904	-1.759588
O	0.677578	-0.572056	-1.792377
O	1.275679	0.450644	-1.295336
C	1.357408	0.381526	0.145096
C	2.370501	1.427112	0.525765
H	2.131320	2.364321	0.008329
H	3.394626	1.118307	0.281403
H	2.290068	1.596487	1.606433
C	1.696486	-0.989598	0.650033
H	2.688217	-1.287636	0.286159
H	0.948291	-1.723608	0.344283
H	1.708373	-0.954158	1.745870

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	C14	1.337756
O2	C3	1.243280
C3	C4	1.487472
C3	C8	1.412518
C4	H6	1.096801
C4	H5	1.099743
C4	H7	1.096153
C8	H9	1.094640
C8	H10	1.330070
C8	H11	1.094494
H10	O12	1.242618
O12	O13	1.284790
O13	C14	1.444404
C14	C19	1.499973
C14	C15	1.504831
C15	H18	1.096813
C15	H17	1.097226
C15	H16	1.096954
C19	H21	1.091810
C19	H22	1.096474
C19	H20	1.097616

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406382.716650666	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40638271665067E6	Eh
Nuclear Repulsion	NaN

Report data

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