/CRN_T ts555

Title:	/CRN_T ts555
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334872
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 ts555
O	-0.982438	0.533924	-1.999135
O	-0.342272	0.869448	-0.786329
C	-1.182032	0.984260	0.416276
C	-0.412345	0.047624	1.609780
H	0.409637	0.608972	2.057549
H	-0.225966	-1.047726	1.729423
H	-1.321346	0.161503	2.220743
C	-2.557774	0.514483	0.120833
H	-2.688459	-0.565335	-0.055275
H	-2.851714	1.017633	-0.809214
H	-3.210280	0.823327	0.949911
O	1.869783	1.606151	0.719519
O	2.175524	0.727184	-0.294242
C	1.495987	-0.469266	-0.115402
C	1.800114	-1.269423	-1.352228
H	2.881153	-1.258704	-1.537458
H	1.273467	-0.812108	-2.202896
H	1.466553	-2.308824	-1.240298
C	-0.005995	-0.256933	-0.089803
H	1.184153	2.168305	0.315489
H	1.825523	-0.977875	0.809327
H	-0.601274	-1.096620	-0.466570

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	1.411838
O2	C19	1.366370
O2	C3	1.471272
C3	C19	1.783183
C3	C8	1.483457
C3	C4	1.701223
C4	C19	1.773825
C4	H6	1.117517
C4	H7	1.101148
C4	H5	1.091450
C8	H11	1.099326
C8	H10	1.097519
C8	H9	1.101862
O12	O13	1.376145
O12	H20	0.974344
O13	C14	1.387533
C14	C19	1.517132
C14	C15	1.504155
C14	H21	1.105622
C15	H18	1.097335
C15	H16	1.096846
C15	H17	1.100060
C19	H22	1.096077

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1405904.9300484143	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40590493004841E6	Eh
Nuclear Repulsion	NaN

Report data

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