/CRN_T ts608

Title:	/CRN_T ts608
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334776
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 ts608
O	-0.267819	0.936811	-1.479035
O	-0.497930	0.605544	-0.157248
C	-1.601646	-0.227301	0.112775
C	-1.653321	0.009392	1.507760
H	-0.776792	-0.263309	2.107971
H	-2.599590	-0.217834	2.012384
H	-1.497428	1.304134	1.502450
C	-2.775310	0.234053	-0.661125
H	-2.677446	0.065872	-1.741452
H	-2.919447	1.329939	-0.497944
H	-3.677348	-0.287859	-0.317894
O	0.642129	0.070193	-1.940776
O	1.873256	0.490005	-1.530898
C	2.282699	-0.184020	-0.399203
C	3.125969	0.465351	0.381580
H	-0.813574	1.593003	0.596091
H	3.392862	1.500306	0.162190
H	3.584508	-0.035819	1.233485
C	1.805554	-1.576602	-0.248955
H	2.018462	-2.153260	-1.160042
H	0.718416	-1.611201	-0.081617
H	2.313798	-2.047398	0.599503

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	O12	1.338744
O1	O2	1.381960
O2	H16	1.281494
O2	C3	1.408805
C3	C4	1.415866
C3	C8	1.479613
C4	H5	1.096777
C4	H6	1.096222
C4	H7	1.304104
C8	H9	1.097711
C8	H10	1.117305
C8	H11	1.097211
O12	O13	1.363787
O13	C14	1.379379
C14	C19	1.479705
C14	C15	1.320004
C15	H18	1.089574
C15	H17	1.091099
C19	H22	1.095373
C19	H21	1.100485
C19	H20	1.099065

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1405854.4332360486	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40585443323605E6	Eh
Nuclear Repulsion	NaN

Report data

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