/CRN_T ts653

Title:	/CRN_T ts653
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335087
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 ts653
O	-0.658982	-1.559711	-0.401355
O	-1.203396	-0.356512	-0.796955
C	-2.351656	-0.058053	-0.134134
C	-3.187097	0.790005	-0.714939
H	-2.987324	1.159378	-1.722029
H	2.382433	-0.468989	0.787863
H	-4.074776	1.137705	-0.188076
C	-2.513653	-0.660804	1.209269
H	-1.615675	-0.477191	1.817078
H	-2.636415	-1.748168	1.128636
H	-3.390284	-0.232702	1.707461
O	0.919939	-0.445140	1.367870
O	0.904374	0.793150	0.773873
C	1.541222	0.726230	-0.292914
C	1.485115	0.850213	-1.582594
H	0.472424	0.927504	-1.991302
H	-0.034142	-1.277833	0.324841
H	2.367378	0.829896	-2.219585
C	3.362352	-0.046300	0.284130
H	3.975292	-0.070301	1.198818
H	3.533724	0.968130	-0.106080
H	3.709145	-0.780507	-0.449875

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	O2	1.378613
O1	H17	0.998619
O2	C3	1.359011
C3	C4	1.324574
C3	C8	1.481312
C4	H7	1.089245
C4	H5	1.091135
H6	C19	1.180108
C8	H10	1.097238
C8	H9	1.099777
C8	H11	1.095421
O12	O13	1.373476
O13	C14	1.244222
C14	C15	1.296840
C15	H16	1.094787
C15	H18	1.088374
C19	H22	1.094572
C19	H20	1.101329
C19	H21	1.100319

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406132.6242688503	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40613262426885E6	Eh
Nuclear Repulsion	NaN

Report data

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