/CRN_E f531

Title:	/CRN_E f531
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335472
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 f531
O	-1.331828	-0.316524	0.262750
C	-1.603087	-1.336420	0.981967
H	-0.723130	1.230511	-1.488143
H	-0.610972	-1.754520	1.331514
O	2.620448	-0.658349	0.474643
O	0.202957	1.318661	-1.229744
C	1.503237	-0.622849	0.511932
H	0.309808	2.248475	-1.001356
H	-0.367433	-0.108985	0.156438

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	H9	0.992186
O1	C2	1.277122
C2	H4	1.131937
H3	O6	0.965493
O5	C7	1.118396
O6	H8	0.963396

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797514.0470693447	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797514.04706934	Eh
Nuclear Repulsion	NaN

Report data

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