/CRN_T f786

Title:	/CRN_T f786
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334991
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 f786
O	0.190981	1.563719	-0.976246
O	-4.190556	0.035642	0.299959
C	-3.000955	0.090600	0.172244
C	-2.235853	-0.792568	-0.753550
H	-2.926647	-1.308223	-1.429856
H	-1.678737	-1.536280	-0.164499
H	-1.484538	-0.208219	-1.304817
C	-2.181178	1.080741	0.953734
H	-2.830599	1.693277	1.588713
H	-1.654768	1.718346	0.218777
H	-1.481796	0.519226	1.598847
O	0.635716	1.229925	0.191773
O	0.842249	-0.291145	0.372840
C	2.154400	-0.553597	0.144749
C	2.685560	-0.111603	-1.165744
H	2.588635	0.976474	-1.280111
H	2.098802	-0.561219	-1.978500
H	3.738544	-0.395834	-1.269612
C	2.790362	-1.255345	1.070510
H	-0.146336	1.242572	0.813191
H	2.285258	-1.512065	2.003011
H	3.801454	-1.624424	0.894587

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	1.293629
O2	C3	1.197699
C3	C8	1.504374
C3	C4	1.490792
C4	H6	1.100213
C4	H7	1.099924
C4	H5	1.095667
C8	H11	1.104809
C8	H9	1.095511
C8	H10	1.106259
O12	O13	1.545670
O12	H20	0.998962
O13	C14	1.357441
C14	C19	1.324361
C14	C15	1.481513
C15	H18	1.095606
C15	H16	1.098356
C15	H17	1.098641
C19	H22	1.090630
C19	H21	1.091143

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406396.060966918	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40639606096692E6	Eh
Nuclear Repulsion	NaN

Report data

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