/CRN_E c157

Title:	/CRN_E c157
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335658
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C2H4O2
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

8
/CRN_E c157
O	-0.696755	0.520495	-0.517734
C	-0.697928	-0.464213	0.472068
H	-1.153888	-0.129193	1.423282
H	-1.164507	-1.413176	0.145701
O	0.696340	-0.520741	0.517316
C	0.697688	0.464273	-0.472188
H	1.164615	1.413142	-0.145253
H	1.154434	0.129414	-1.423194

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	C2	1.396195
O1	C6	1.396319
C2	O5	1.396147
C2	H3	1.106773
C2	H4	1.106680
O5	C6	1.396199
C6	H7	1.106914
C6	H8	1.106869

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-600369.8268700675	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-600369.82687007	Eh
Nuclear Repulsion	NaN

Report data

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