/CRN_E ts1302

Title:	/CRN_E ts1302
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336751
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C2H4O
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

7
/CRN_E ts1302
O	-1.283094	0.593223	0.663558
C	0.028322	0.577690	0.635217
C	0.808568	-0.104907	-0.122683
H	0.102540	-1.282539	-0.795593
H	1.843200	-0.321495	-0.368955
H	-1.597811	1.207263	1.341480
H	0.098276	-0.669234	-1.353024

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	H6	0.967300
O1	C2	1.311814
C2	C3	1.284187
C3	H5	1.085367

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-402774.39723951474	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-402774.39723951	Eh
Nuclear Repulsion	NaN

Report data

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