/CRN_T c770

Title:	/CRN_T c770
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335007
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 c770
O	-2.196156	2.554516	-1.138659
O	-1.190135	1.806143	-1.320435
C	-1.301271	0.549342	-0.608355
C	-1.436153	0.837601	0.856122
H	-0.583690	1.431153	1.204074
H	-1.474257	-0.106196	1.414359
H	-2.361771	1.399722	1.024510
C	-2.437154	-0.225736	-1.200016
H	-2.211576	-0.460740	-2.247720
H	-3.342278	0.390959	-1.151191
H	-2.594596	-1.157171	-0.643728
O	-0.161581	-0.138889	-0.951057
O	0.935255	0.451278	-0.343434
C	1.837843	-0.496796	0.025032
C	3.119774	0.136638	0.386095
H	3.380693	0.913598	-0.344354
H	3.924858	-0.609239	0.408232
H	3.080615	0.614148	1.382729
C	1.345738	-1.726253	0.678779
H	0.528013	-2.182388	0.106978
H	0.976664	-1.525927	1.702683
H	2.161166	-2.455763	0.759353

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	3
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	O2	1.266959
O2	C3	1.448778
C3	O12	1.374773
C3	C4	1.498659
C3	C8	1.497010
C4	H5	1.095476
C4	H7	1.095948
C4	H6	1.097194
C8	H10	1.096333
C8	H9	1.097176
C8	H11	1.096273
O12	O13	1.385840
O13	C14	1.359881
C14	C15	1.474772
C14	C19	1.476860
C15	H18	1.105817
C15	H16	1.097862
C15	H17	1.097717
C19	H22	1.097087
C19	H21	1.106673
C19	H20	1.097128

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406353.2071168628	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40635320711686E6	Eh
Nuclear Repulsion	NaN

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