/CRN_T f447

Title:	/CRN_T f447
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334757
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 f447
O	-0.473696	-0.411483	1.148127
O	-1.627398	-0.965325	1.766693
C	-1.586285	-0.743846	0.407652
C	-2.387333	0.391040	-0.114087
H	-2.392760	1.204027	0.621000
H	-3.418233	0.069724	-0.312938
H	-1.919187	0.724701	-1.051637
C	-1.438065	-1.941428	-0.457567
H	-2.420106	-2.330718	-0.756187
H	-0.886981	-2.716865	0.087833
H	-0.880648	-1.632548	-1.352654
O	0.222991	0.461466	-1.831702
O	0.592454	1.280032	-0.850114
C	1.547885	0.933226	-0.131118
C	1.879899	1.825053	0.987427
H	1.246916	2.718849	0.960016
H	2.940903	2.107913	0.957781
H	1.697236	1.282692	1.926573
C	2.230891	-0.319629	-0.431040
H	2.379200	-0.369649	-1.519882
H	1.532902	-1.137227	-0.192156
H	3.159415	-0.430007	0.137981

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	C3	1.377179
O1	O2	1.421405
O2	C3	1.377583
C3	C4	1.483865
C3	C8	1.484849
C4	H5	1.096052
C4	H7	1.099768
C4	H6	1.097972
C8	H10	1.096566
C8	H11	1.098773
C8	H9	1.097782
O12	O13	1.330439
O13	C14	1.245022
C14	C19	1.458114
C14	C15	1.468581
C15	H18	1.099780
C15	H17	1.098462
C15	H16	1.095578
C19	H21	1.101236
C19	H20	1.100034
C19	H22	1.094589

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406455.7146969275	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40645571469693E6	Eh
Nuclear Repulsion	NaN

Report data

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