/CRN_E c1277

Title:	/CRN_E c1277
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336354
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 c1277
O	-0.675454	0.165237	-1.447610
O	-0.625672	1.250769	-0.522568
O	-0.595394	-0.581605	1.059793
C	0.719050	-0.585877	0.357240
C	0.478053	0.329738	-0.705493
H	1.477249	-0.290866	1.086455
H	-1.109046	-1.333880	0.729295
H	-1.000539	0.283790	0.682337
H	1.331754	0.762694	-1.239449

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	1.427080
O1	C5	1.381439
O2	C5	1.449126
O3	C4	1.490423
O3	H8	1.027387
O3	H7	0.969012
C4	C5	1.423318
C4	H6	1.092544
C5	H9	1.096068

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797166.2992865276	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797166.29928653	Eh
Nuclear Repulsion	NaN

Report data

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