/CRN_E ts1786

Title:	/CRN_E ts1786
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335764
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C2H4O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

9
/CRN_E ts1786
O	-0.147677	0.654225	0.413025
C	-0.824170	-0.546664	0.003846
H	-1.096885	-0.448779	-1.049386
H	-1.692539	-0.649464	0.663261
H	-0.692324	1.381291	0.777012
H	-0.118226	-1.369222	0.145929
O	1.936676	0.009452	-0.022646
O	1.361840	-0.001037	-1.358187
C	1.273305	0.970198	0.427146

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	C9	1.455758
O1	H5	0.978648
O1	C2	1.437777
C2	H3	1.092360
C2	H4	1.095199
C2	H6	1.093228
O7	C9	1.251162
O7	O8	1.454034

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797055.3939640934	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797055.39396409	Eh
Nuclear Repulsion	NaN

Report data

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