/CRN_E c999

Title:	/CRN_E c999
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336436
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C2H2O2
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

6
/CRN_E c999
O	0.031305	0.631773	0.739627
C	-0.475012	0.546064	-0.448609
H	-0.865243	1.334212	-1.092007
H	0.535189	-1.384867	1.124710
O	0.060693	-0.586554	-0.773304
C	0.713069	-0.540628	0.449583

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	C2	1.294452
O1	C6	1.386885
C2	O5	1.294307
C2	H3	1.089688
H4	C6	1.095526
O5	C6	1.386780

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-596993.7256505487	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-596993.72565055	Eh
Nuclear Repulsion	NaN

Report data

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