/CRN_E c457

Title:	/CRN_E c457
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335614
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 c457
O	0.639713	-0.860360	-1.228672
O	-1.181984	-0.147090	0.021280
O	-0.753712	-0.105736	1.344603
C	0.724301	0.314822	0.868909
C	0.132257	0.171192	-0.506507
H	-0.665362	-1.038148	1.620220
H	0.361600	-0.783750	-2.148001
H	0.719466	1.374685	1.164962
H	0.023721	1.074385	-1.136794

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	C5	1.357621
O1	H7	0.963525
O2	C5	1.451583
O2	O3	1.391514
O3	H6	0.976301
O3	C4	1.608625
C4	C5	1.504298
C4	H8	1.100446
C5	H9	1.106707

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797145.31543164	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797145.31543164	Eh
Nuclear Repulsion	NaN

Report data

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