/CRN_T c556

Title:	/CRN_T c556
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334607
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 c556
O	-0.842723	1.012246	-2.258410
O	-1.109290	1.268848	-0.934750
C	-0.749372	0.168790	-0.118940
C	-1.412776	-1.099466	-0.608242
H	-1.040957	-1.420198	-1.586296
H	-2.491670	-0.912830	-0.691226
H	-1.262328	-1.912698	0.113068
C	-1.307138	0.524609	1.233272
H	-2.403028	0.481866	1.198476
H	-1.012720	1.535707	1.535655
H	-0.955607	-0.189326	1.990087
O	0.325752	0.253996	-2.326404
O	1.177828	0.742082	-1.404175
C	0.806650	0.165857	-0.146662
C	1.421972	1.131982	0.827450
H	0.958180	2.120933	0.722265
H	2.490745	1.230275	0.594882
H	1.324132	0.782838	1.862524
C	1.402288	-1.209723	-0.023943
H	2.497994	-1.140300	-0.025739
H	1.094796	-1.843490	-0.864788
H	1.087273	-1.691998	0.911894

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	O12	1.394597
O1	O2	1.374401
O2	C3	1.416057
C3	C8	1.505386
C3	C4	1.512612
C3	C14	1.556271
C4	H7	1.097392
C4	H5	1.094399
C4	H6	1.098058
C8	H9	1.097276
C8	H10	1.095644
C8	H11	1.098201
O12	O13	1.347133
O13	C14	1.432182
C14	C19	1.504016
C14	C15	1.503633
C15	H18	1.096746
C15	H17	1.098192
C15	H16	1.097356
C19	H20	1.097905
C19	H22	1.098915
C19	H21	1.096920

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406400.1995849824	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40640019958498E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License