/CRN_E c1420

Title:	/CRN_E c1420
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336885
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	CH2O2
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

5
/CRN_E c1420
H	-0.735702	-1.335503	0.091848
O	0.002782	-0.841457	0.468561
O	0.213082	0.609995	-1.254645
C	-0.041002	0.436755	0.041065
H	0.560841	1.130210	0.653171

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	3
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O2	0.965066
O2	C4	1.348516
O3	C4	1.331704
C4	H5	1.103526

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-497121.9594668711	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-497121.95946687	Eh
Nuclear Repulsion	NaN

Report data

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