/CRN_E c1226

Title:	/CRN_E c1226
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336242
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 c1226
O	-0.809161	0.394533	-0.846249
H	1.202272	-0.259663	1.249378
H	-1.167864	1.202664	-1.239159
O	0.529003	-0.379915	0.556026
O	0.196040	-1.700068	0.249693
C	0.049710	0.742449	0.030311

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	C6	1.275564
O1	H3	0.967534
H2	O4	0.973904
O4	O5	1.395532
O4	C6	1.328834

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-694165.0478545132	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-694165.04785451	Eh
Nuclear Repulsion	NaN

Report data

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