/CRN_E ts1463

Title:	/CRN_E ts1463
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335410
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 ts1463
O	0.842344	0.739561	-0.953568
O	-0.979462	-0.733952	-1.299747
O	-1.061869	-1.523747	0.808252
C	-0.645482	-0.849073	-0.108006
C	0.547917	0.140236	0.140120
H	-0.427830	0.882348	0.943082
H	0.070802	0.351105	-1.538971
H	1.346092	-0.167074	0.833327
H	0.307489	1.160595	1.175511

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	1.043491
O1	C5	1.281418
O2	C4	1.242997
O3	C4	1.211649
C4	C5	1.569871
C5	H8	1.100936

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797510.9453519533	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797510.94535195	Eh
Nuclear Repulsion	NaN

Report data

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