/CRN_T c122

Title:	/CRN_T c122
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334683
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 c122
O	-1.482478	0.079401	0.286107
O	-1.377942	1.458007	-0.210446
O	-2.010831	1.649972	-1.355730
C	0.755500	0.485267	0.143740
C	-0.309727	-0.570963	-0.149739
C	0.051442	1.715026	-0.353120
H	0.161314	1.909058	-1.424978
H	1.645844	0.303838	-0.475917
H	0.241586	2.623150	0.230653
C	1.135996	0.590451	1.600001
H	1.685293	-0.295245	1.944353
H	0.236847	0.703838	2.222670
H	1.780279	1.464150	1.769861
C	-0.210462	-1.816230	0.688451
H	-0.235707	-1.586104	1.759860
H	0.720840	-2.350272	0.455405
H	-1.053608	-2.480420	0.459626
C	-0.401560	-0.903060	-1.622355
H	0.543291	-1.330207	-1.985679
H	-0.673713	-0.012302	-2.202802
H	-1.202205	-1.637356	-1.779961

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	C5	1.410064
O1	O2	1.469029
O2	C6	1.459299
O2	O3	1.322526
C4	C6	1.501625
C4	C10	1.508820
C4	H8	1.099820
C4	C5	1.528548
C5	C18	1.512389
C5	C14	1.504362
C6	H9	1.096191
C6	H7	1.094806
C10	H13	1.098774
C10	H12	1.099564
C10	H11	1.097617
C14	H17	1.097454
C14	H15	1.096135
C14	H16	1.098560
C18	H21	1.097753
C18	H20	1.097468
C18	H19	1.098728

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209233.0134086215	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20923301340862E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License