/CRN_E ts1929

Title:	/CRN_E ts1929
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336610
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 ts1929
O	-0.155771	-1.903696	-0.132576
O	-0.911187	-1.127177	0.811423
O	0.024565	1.356363	0.723516
C	-0.844040	-0.794140	-0.502067
C	0.503224	0.555447	-0.246707
H	-0.128459	0.818936	1.516382
H	1.255691	-0.193728	0.039980
H	-0.564274	0.141795	-1.089024
H	0.820250	1.146198	-1.120927

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	C4	1.356964
O1	O2	1.436930
O2	C4	1.356716
O3	H6	0.969989
O3	C5	1.346074
C4	H8	1.139632
C5	H9	1.101704
C5	H7	1.099845
C5	H8	1.421323

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797042.2613291908	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797042.26132919	Eh
Nuclear Repulsion	NaN

Report data

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