/CRN_E ts791

Title:	/CRN_E ts791
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336333
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 ts791
O	-2.531106	0.245116	0.482888
C	-1.473089	0.404550	0.156806
O	1.072490	-0.199551	0.189388
O	0.529869	-1.467169	0.182607
C	0.684402	0.758832	-0.607682
H	1.476820	0.047593	1.053798
H	0.240615	0.210629	-1.457807

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	1.118548
O3	O4	1.378891
O3	H6	0.985782
O3	C5	1.305538
C5	H7	1.104620

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-793852.2024308254	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-793852.20243083	Eh
Nuclear Repulsion	NaN

Report data

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