/CRN_E ts1675

Title:	/CRN_E ts1675
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336516
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 ts1675
O	-1.150380	0.112872	-0.337918
C	-1.573726	-0.469568	0.720447
H	-1.869050	0.400450	-0.936102
H	-0.639355	-0.722899	1.278731
O	2.854267	0.104708	0.123059
O	1.384675	0.045211	0.067934
C	0.993570	0.529225	-0.916150

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	H3	0.978269
O1	C2	1.280076
C2	H4	1.117545
O5	O6	1.471829
O6	C7	1.164325

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-793690.6493422755	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-793690.64934228	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License