/CRN_T ts457

Title:	/CRN_T ts457
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334668
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 ts457
O	0.610422	-1.747995	0.881153
O	-1.169066	1.542229	0.272610
C	-2.087937	0.777409	-0.012905
C	-3.468898	1.269878	0.160739
H	-3.473017	2.332898	0.423958
H	-3.942644	0.685042	0.963344
H	-4.051672	1.087812	-0.752384
C	-1.865944	-0.582084	-0.539645
H	-0.987506	-1.099895	-0.091881
H	-1.642828	-0.473755	-1.614430
H	-2.772770	-1.190408	-0.449876
O	2.678953	-2.601169	0.378055
O	1.897054	-1.525809	0.456012
C	2.299135	-0.339500	0.174362
C	0.413070	0.926760	0.229036
H	0.247079	0.032166	0.841740
H	0.489507	0.791530	-0.849165
H	0.927563	1.792290	0.644274
C	3.705880	-0.373384	-0.211167
H	3.826251	-1.079144	-1.050941
H	4.280964	-0.849760	0.601310
H	4.086403	0.624888	-0.454201

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	O13	1.373147
O2	C3	1.229143
C3	C4	1.476391
C3	C8	1.474774
C4	H6	1.100293
C4	H5	1.095131
C4	H7	1.098438
C8	H11	1.095650
C8	H10	1.103031
C8	H9	1.113677
O12	O13	1.331857
O13	C14	1.283871
C14	C19	1.459011
C15	H18	1.089159
C15	H17	1.089333
C15	O2	1.698191
C15	H16	1.096931
C19	H22	1.095631
C19	H20	1.103543
C19	H21	1.103528

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1405944.220793554	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40594422079355E6	Eh
Nuclear Repulsion	NaN

Report data

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