/CRN_E c259

Title:	/CRN_E c259
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335823
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 c259
O	-0.119617	-1.224451	-1.159742
O	-1.177293	1.193730	-0.236126
O	-0.833959	0.313230	0.773012
C	0.512791	0.005854	0.623916
C	0.922405	-0.869245	-0.496753
H	0.813855	-0.525091	1.542661
H	0.158791	-1.801407	-1.885570
H	-1.411778	1.988719	0.263315
H	1.134806	0.918661	0.575286

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	H7	0.968100
O1	C5	1.285120
O2	H8	0.967695
O2	O3	1.382577
O3	C4	1.389404
C4	H9	1.105660
C4	H6	1.103011
C4	C5	1.479690

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797278.66730274	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797278.66730274	Eh
Nuclear Repulsion	NaN

Report data

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