/CRN_T c553

Title:	/CRN_T c553
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334719
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 c553
O	-1.230909	2.309047	-0.802632
O	-0.075398	1.750916	-0.313637
C	-1.089522	-0.254538	0.445850
C	-0.722743	-0.167050	1.886998
H	-0.390031	0.851450	2.135959
H	0.113068	-0.841884	2.126353
H	-1.566363	-0.434149	2.535342
C	-2.224842	-0.779314	0.008750
H	-2.454655	-0.811658	-1.060030
H	-1.873952	2.156749	-0.091014
H	-2.960846	-1.205489	0.696591
O	2.523612	1.727220	-0.770458
O	2.122083	0.517819	-1.296409
C	1.305349	-0.140652	-0.375919
C	1.403638	-1.610114	-0.660896
H	2.444778	-1.937780	-0.554009
H	1.082015	-1.818053	-1.690885
H	0.771457	-2.191716	0.022796
C	-0.118662	0.356126	-0.518948
H	1.699969	2.248527	-0.799167
H	1.683709	0.094520	0.633611
H	-0.441755	0.180023	-1.558247

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	1.373256
O1	H10	0.971133
O2	C19	1.410483
C3	C4	1.489661
C3	C8	1.324914
C3	C19	1.498771
C4	H5	1.100010
C4	H7	1.096990
C4	H6	1.100579
C8	H9	1.093686
C8	H11	1.093825
O12	O13	1.378586
O12	H20	0.975178
O13	C14	1.395686
C14	H21	1.103455
C14	C15	1.500064
C14	C19	1.514943
C15	H16	1.096706
C15	H17	1.098889
C15	H18	1.097884
C19	H22	1.102517

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406564.7464906394	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40656474649064E6	Eh
Nuclear Repulsion	NaN

Report data

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