/CRN_E ts797

Title:	/CRN_E ts797
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335911
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C2H2O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

7
/CRN_E ts797
O	-2.202222	0.617440	0.365281
C	-1.029914	0.514794	0.439854
O	0.653187	-1.065256	-0.850299
O	1.114615	-0.445202	0.322124
C	0.178782	0.196766	0.916649
H	-0.199895	1.405498	0.139311
H	1.485447	-1.224040	-1.332919

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	C2	1.179153
C2	C5	1.337693
C2	H6	1.254037
O3	O4	1.404264
O3	H7	0.975085
O4	C5	1.281158

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-794019.5199995124	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-794019.51999951	Eh
Nuclear Repulsion	NaN

Report data

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