/CRN_T f673

Title:	/CRN_T f673
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334723
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 f673
O	-0.119106	1.006809	-1.321451
O	-0.683241	-0.052494	-0.640659
C	-1.923786	0.255799	-0.169166
C	-2.769644	-0.748663	-0.005727
H	-2.499090	-1.755085	-0.329034
H	-3.738478	-0.583237	0.463993
H	-0.630420	-1.526513	1.879978
C	-2.168991	1.673557	0.181771
H	-2.138196	2.306653	-0.713428
H	-1.395968	2.042319	0.871020
H	-3.149148	1.772484	0.660498
O	3.234648	-1.278576	-1.681256
O	3.584800	-0.081625	-1.024730
C	2.501070	-0.145693	-0.222121
C	2.110679	0.705904	0.709108
H	2.711716	1.586562	0.940674
H	1.221321	0.475998	1.296940
H	0.685662	1.172240	-0.789330
C	2.075366	-1.407426	-0.867420
H	2.101617	-2.304457	-0.231592
H	1.136189	-1.351138	-1.436498
H	-0.147001	-1.763417	2.428429

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	H18	0.978862
O1	O2	1.379801
O2	C3	1.362461
C3	C8	1.480987
C3	C4	1.323303
C4	H6	1.089332
C4	H5	1.091152
C8	H10	1.099369
C8	H11	1.095297
C8	H9	1.096877
O12	O13	1.409370
O12	C19	1.422275
O13	C14	1.350095
C14	C19	1.479732
C14	C15	1.320913
C15	H16	1.091066
C15	H17	1.090578
C19	H20	1.099832
C19	H21	1.099577

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406288.361396272	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40628836139627E6	Eh
Nuclear Repulsion	NaN

Report data

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