/CRN_E ts820

Title:	/CRN_E ts820
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336422
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 ts820
O	-1.353149	0.054599	0.999858
C	-1.256143	0.423260	-0.249543
H	-0.535101	-0.470390	1.167347
H	-1.941475	1.211741	-0.685820
O	1.064958	-0.839077	0.498038
O	1.877369	0.221710	0.164103
C	-0.623174	0.306987	-1.365738
H	1.406650	-1.597452	-0.006269
H	1.360065	0.688622	-0.521976

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	H3	0.986340
O1	C2	1.306263
C2	H4	1.132130
C2	C7	1.288434
O5	O6	1.377241
O5	H8	0.972734
O6	H9	0.977914

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797121.3099879824	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797121.30998798	Eh
Nuclear Repulsion	NaN

Report data

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