/CRN_T c601

Title:	/CRN_T c601
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334621
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 c601
O	-0.205431	1.256385	-0.518484
O	-0.981328	1.174888	0.613148
C	-1.935083	0.195144	0.534625
C	-2.531087	-0.137373	1.667069
H	0.846823	1.224904	1.556437
H	-2.223290	0.311233	2.612890
H	-3.353016	-0.851832	1.662531
C	-2.242783	-0.335839	-0.810739
H	-1.373123	-0.880359	-1.199626
H	-2.473858	0.479394	-1.509294
H	-3.100876	-1.013338	-0.745926
O	0.749294	-0.679340	-0.064936
O	1.564166	1.202956	0.903026
C	1.027858	0.665906	-0.226708
C	1.908795	0.955355	-1.399992
H	2.007200	2.039895	-1.520174
H	1.474756	0.514266	-2.304679
H	2.903411	0.529527	-1.223652
C	1.781506	-1.488021	0.396789
H	2.521380	-1.703767	-0.392697
H	1.336218	-2.436610	0.720713
H	2.298467	-1.023372	1.249678

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	1.374499
O1	C14	1.398142
O2	C3	1.369567
C3	C4	1.322202
C3	C8	1.478725
C4	H6	1.091130
C4	H7	1.089054
H5	O13	0.970570
C8	H11	1.095231
C8	H9	1.097290
C8	H10	1.098171
O12	C19	1.390186
O12	C14	1.383277
O13	C14	1.361010
C14	C15	1.495468
C15	H18	1.096215
C15	H16	1.095606
C15	H17	1.096087
C19	H22	1.100258
C19	H21	1.096827
C19	H20	1.103290

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406798.8199020363	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40679881990204E6	Eh
Nuclear Repulsion	NaN

Report data

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