/CRN_E ts1893

Title:	/CRN_E ts1893
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335867
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 ts1893
O	1.016037	-0.514990	0.302827
O	-0.827107	0.288035	-0.369331
O	-1.273948	0.498752	0.955343
C	-0.612561	-1.065920	-0.678729
C	0.571761	0.615515	-0.359661
H	0.632672	-0.431475	1.205961
H	0.689132	1.558714	0.184648
H	-1.139375	-1.580393	0.148717
H	0.943389	0.631761	-1.389776

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	1.383587
O1	H6	0.984679
O2	C5	1.436721
O2	O3	1.413800
O2	C4	1.405330
C4	H8	1.107647
C5	H9	1.095220
C5	H7	1.095296

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-796950.2769967144	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-796950.27699671	Eh
Nuclear Repulsion	NaN

Report data

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