/CRN_E c1210

Title:	/CRN_E c1210
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336848
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 c1210
O	-0.983876	0.079120	0.182249
H	-1.609378	-0.254612	-0.476427
H	0.710918	0.674438	1.338366
O	1.150225	0.294104	0.565993
O	0.487436	-0.653776	-1.325284
C	0.244675	-0.139273	-0.284897

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	1.332388
O1	H2	0.967721
H3	O4	0.966543
O4	C6	1.315997
O5	C6	1.185770

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-694876.6759549669	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-694876.67595497	Eh
Nuclear Repulsion	NaN

Report data

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