/CRN_T f440

Title:	/CRN_T f440
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334747
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 f440
O	-1.200335	0.951430	-0.594562
O	-1.172340	0.646316	0.781647
C	-2.416194	-0.046406	0.707016
C	-2.309384	-1.471971	1.135152
H	-1.525175	-1.984804	0.562269
H	-3.265107	-1.991872	0.980016
H	-2.057867	-1.535484	2.202072
C	-2.422077	0.259999	-0.770505
H	-2.317392	-0.613235	-1.434098
H	-3.223406	0.919024	-1.135317
H	-3.188548	0.491712	1.280960
O	4.290065	-0.896408	-0.574870
O	3.740674	0.109720	0.079729
C	2.561390	0.406087	-0.201262
C	1.955008	1.527066	0.530770
H	2.662260	1.933655	1.262381
H	1.032617	1.192272	1.028280
H	1.657156	2.315121	-0.176038
C	1.885302	-0.383564	-1.222702
H	1.988629	-1.442722	-0.936109
H	2.480152	-0.317180	-2.148118
H	0.844574	-0.068754	-1.356710

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	1.409904
O1	C8	1.414810
O2	C3	1.425694
C3	H11	1.102503
C3	C8	1.508968
C3	C4	1.492295
C4	H6	1.098986
C4	H7	1.098003
C4	H5	1.098261
C8	H10	1.099787
C8	H9	1.101749
O12	O13	1.320084
O13	C14	1.247999
C14	C15	1.469750
C14	C19	1.457389
C15	H17	1.100186
C15	H18	1.099693
C15	H16	1.095799
C19	H22	1.095527
C19	H20	1.102102
C19	H21	1.102111

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406384.693389685	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40638469338968E6	Eh
Nuclear Repulsion	NaN

Report data

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