/CRN_E f951

Title:	/CRN_E f951
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335598
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 f951
O	-0.634546	-2.641870	-1.316698
C	-0.277906	-1.518586	-0.774125
H	0.173938	2.917181	0.407594
H	-0.100133	2.268348	1.763382
O	0.554074	2.316278	1.057805
C	0.034120	-0.469172	-0.284775
H	0.304678	0.480870	0.163571
H	-0.054224	-3.353049	-1.016753

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	1.297438
O1	H8	0.965669
C2	C6	1.199205
H3	O5	0.963515
H4	O5	0.963392
C6	H7	1.084802

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-600336.72453019	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-600336.72453019	Eh
Nuclear Repulsion	NaN

Report data

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