/CRN_T ts638

Title:	/CRN_T ts638
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334715
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 ts638
O	-0.825838	1.075951	-2.161492
O	-1.426811	0.322224	-1.287474
C	-1.895867	0.977754	-0.178436
C	-2.690294	0.279745	0.620159
H	-2.940036	-0.753941	0.374578
H	-3.108382	0.732013	1.518826
H	-0.588572	-1.000839	1.726162
C	-1.484014	2.387890	-0.030177
H	-1.776085	2.958728	-0.920211
H	-0.392033	2.478855	0.052370
H	-1.948342	2.815405	0.865059
O	2.751894	-3.143930	-0.674393
O	1.876778	-2.337762	-1.119422
C	1.748558	-1.203538	-0.528458
C	0.740686	-0.393790	-1.057930
H	0.231782	-0.721318	-1.957364
H	0.606820	0.610879	-0.677394
H	-0.128576	-1.436532	2.162826
C	2.631106	-0.936679	0.605930
H	3.676934	-1.012883	0.270400
H	2.512049	-1.741380	1.347511
H	2.428243	0.043148	1.048930

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	1.301222
O2	C3	1.371021
C3	C8	1.476511
C3	C4	1.325174
C4	H6	1.089471
C4	H5	1.091415
C8	H10	1.098869
C8	H11	1.095362
C8	H9	1.096961
O12	O13	1.270348
O13	C14	1.285357
C14	C19	1.461828
C14	C15	1.397082
C15	H17	1.082630
C15	H16	1.084085
C19	H22	1.094287
C19	H20	1.100974
C19	H21	1.100755

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1405961.1038183663	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40596110381837E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License