/CRN_T ts198

Title:	/CRN_T ts198
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334994
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

21
/CRN_T ts198
O	-1.417973	-1.491687	-1.495684
O	-1.614054	-0.306092	-0.973614
O	-2.295102	-0.509789	0.246050
C	0.299098	0.335493	0.947837
C	0.482474	-0.140496	-0.443954
C	-0.402882	1.640297	1.094928
H	0.126238	2.444229	0.563978
H	-0.473814	1.919376	2.152819
H	-1.419333	1.565462	0.686660
C	0.751932	-0.346872	1.990667
H	1.297385	-1.288473	1.883489
H	-2.629091	-1.404260	0.046003
H	0.593100	0.020331	3.006610
C	0.530383	-1.514114	-0.761581
H	0.273105	-2.256052	-0.007048
H	1.598020	-1.023257	-0.346749
H	0.820752	-1.834743	-1.760693
C	0.823875	0.853895	-1.499013
H	1.580643	1.576845	-1.165246
H	-0.093688	1.402498	-1.751527
H	1.168931	0.357411	-2.413932

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	1.310206
O2	O3	1.411701
O3	H12	0.975524
C4	C5	1.482321
C4	C10	1.325962
C4	C6	1.488934
C5	C18	1.489469
C5	H16	1.425889
C5	C14	1.410677
C6	H8	1.096380
C6	H7	1.099174
C6	H9	1.097932
C10	H11	1.093444
C10	H13	1.091881
C14	H16	1.246144
C14	H17	1.088734
C14	H15	1.089029
C18	H19	1.098524
C18	H21	1.096648
C18	H20	1.098477

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209007.3245556946	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20900732455569E6	Eh
Nuclear Repulsion	NaN

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