/CRN_E ts1991

Title:	/CRN_E ts1991
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336253
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 ts1991
O	-1.702930	0.407295	0.129119
C	-1.134786	-0.075254	-1.005214
H	-1.720868	-0.307346	0.777808
H	-1.347788	0.689524	-1.775963
O	0.469433	0.420492	-0.896674
O	0.676092	-0.625160	1.016080
C	1.161217	0.057060	0.037572
H	2.239026	0.295438	0.050610
H	1.360605	-0.862049	1.666661

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	H3	0.965314
O1	C2	1.357333
C2	O5	1.682576
C2	H4	1.106485
O5	C7	1.217975
O6	C7	1.287730
O6	H9	0.973617
C7	H8	1.103933

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797482.2260094938	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797482.22600949	Eh
Nuclear Repulsion	NaN

Report data

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