/CRN_T ts461

Title:	/CRN_T ts461
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335196
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 ts461
O	-1.407918	-0.027553	-1.225095
O	-1.099614	-0.954045	-0.251741
C	-1.612046	0.492047	1.347862
C	-1.497785	-0.583519	2.313382
H	-0.482681	-0.999877	2.294398
H	-2.192406	-1.392245	2.058149
H	-1.720174	-0.206418	3.321299
C	-1.760530	1.549776	0.755124
H	-2.328411	-0.200073	-1.489766
H	-1.451650	0.873416	-0.601218
H	-1.909492	2.600872	0.557203
O	0.562491	2.020965	-1.285987
O	0.955652	0.869571	-1.831318
C	1.501730	0.036607	-1.084829
C	1.784821	-1.280324	-1.669382
H	1.665982	-1.250141	-2.758285
H	1.030205	-1.960183	-1.243115
H	2.786379	-1.636106	-1.396742
C	1.769918	0.411356	0.297684
H	0.796116	0.603090	0.771252
H	2.272462	1.390305	0.288975
H	2.336953	-0.357522	0.832151

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	H9	0.973202
O1	H10	1.096759
O1	O2	1.378715
C3	C8	1.221546
C3	C4	1.449871
C4	H5	1.097338
C4	H7	1.098890
C4	H6	1.096212
C8	H11	1.079891
O12	O13	1.333293
O13	C14	1.244698
C14	C19	1.457293
C14	C15	1.468383
C15	H18	1.097284
C15	H16	1.095785
C15	H17	1.101526
C19	H20	1.099690
C19	H21	1.100440
C19	H22	1.094695

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406122.4522978622	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40612245229786E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License