/CRN_E c117

Title:	/CRN_E c117
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336810
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 c117
O	-0.376015	-1.544899	0.300636
O	-1.358239	-2.385740	0.235412
O	0.294366	1.752301	0.230240
C	-0.461806	-0.441465	-0.258636
C	0.685696	0.488551	-0.176248
H	0.039820	1.727055	1.158732
H	1.456855	0.027071	0.465887
H	-1.405047	-0.216577	-0.774672
H	1.124369	0.593703	-1.181350

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	C4	1.240045
O1	O2	1.294616
O3	H6	0.963082
O3	C5	1.383993
C4	H8	1.098440
C4	C5	1.479351
C5	H9	1.101689
C5	H7	1.104530

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797329.1414581046	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797329.1414581	Eh
Nuclear Repulsion	NaN

Report data

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