/CRN_E ts1401

Title:	/CRN_E ts1401
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336542
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 ts1401
O	-1.085965	0.024820	-0.548772
H	-0.876656	-1.215081	-0.170414
H	-0.869566	0.931780	0.473245
O	0.219639	1.257301	0.548215
C	0.247823	0.237412	-0.496389
H	0.692506	1.004390	1.370108
H	0.726469	0.654861	-1.394675
O	0.004251	-1.861692	0.152328
C	0.941500	-1.033792	0.066355

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	H2	1.313134
O1	C5	1.351639
H2	O8	1.139414
H3	O4	1.139277
O4	H6	0.981364
O4	C5	1.460194
C5	H7	1.100129
C5	C9	1.553649
O8	C9	1.253493

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797375.8407504638	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797375.84075046	Eh
Nuclear Repulsion	NaN

Report data

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