/CRN_E ts1779

Title:	/CRN_E ts1779
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336589
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 ts1779
O	-0.434736	0.999933	-1.207701
C	-0.501876	-0.375885	0.304093
H	-0.878517	0.501473	-1.911944
H	0.131002	-1.715517	1.333331
O	1.947031	0.168858	0.238883
C	0.819899	-0.086818	0.273921
H	-1.092535	1.637202	-0.887265
H	0.009731	-1.129246	1.856682

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	H7	0.970304
O1	H3	0.970238
C2	C6	1.353351
O5	C6	1.156297

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-599989.1514487857	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-599989.15144879	Eh
Nuclear Repulsion	NaN

Report data

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