/CRN_E c100

Title:	/CRN_E c100
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336677
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C2H4O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

9
/CRN_E c100
O	0.495431	-1.070438	-0.981138
O	-1.351253	0.231412	-0.389221
O	-1.294200	0.222258	1.020023
C	0.117131	0.200111	0.996030
C	0.051366	0.120877	-0.500576
H	0.542030	-0.703864	1.456078
H	0.426961	-1.083588	-1.942306
H	0.562080	1.111174	1.422989
H	0.450454	0.972058	-1.081879

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	H7	0.963693
O1	C5	1.359178
O2	O3	1.410429
O2	C5	1.411367
O3	C4	1.411708
C4	C5	1.500144
C4	H6	1.099706
C4	H8	1.100140
C5	H9	1.105303

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797440.467720072	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797440.46772007	Eh
Nuclear Repulsion	NaN

Report data

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