/CRN_E c1091

Title:	/CRN_E c1091
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336070
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	CH2O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

6
/CRN_E c1091
O	-1.142395	0.230637	0.130618
O	-1.976218	-0.476032	-0.659031
H	1.812702	0.372214	0.537159
O	0.907364	0.643413	0.733067
C	0.053032	-0.005452	-0.000605
H	0.345515	-0.764780	-0.741208

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	C5	1.225562
O1	O2	1.348402
H3	O4	0.965177
O4	C5	1.299686
C5	H6	1.100281

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-694372.3154224852	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-694372.31542249	Eh
Nuclear Repulsion	NaN

Report data

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