/CRN_E ts971

Title:	/CRN_E ts971
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336881
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 ts971
H	-2.041179	-0.030483	-0.616216
O	-2.056730	0.580511	0.147286
C	-1.700624	0.052165	1.258390
H	-1.478985	-1.026376	1.069648
H	2.591210	0.624184	-1.071718
O	1.757758	0.144025	-1.252007
C	1.160362	-0.310817	-0.216413
H	1.768187	-0.033209	0.681030

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O2	0.978004
O2	C3	1.280825
C3	H4	1.117139
H5	O6	0.978620
O6	C7	1.279148
C7	H8	1.118893

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-599960.591046266	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-599960.59104627	Eh
Nuclear Repulsion	NaN

Report data

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