/CRN_E ts156

Title:	/CRN_E ts156
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335408
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 ts156
H	-1.471755	0.241271	0.392029
H	-1.810660	-0.275612	0.952819
O	0.566158	-0.760442	0.741813
C	-0.134716	0.321344	0.958322
H	0.896971	-0.721973	-0.178079
H	-0.400938	0.354761	2.036168
O	1.224350	0.704420	-2.930640
C	1.130591	0.136230	-1.972432

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O3	H5	0.978324
O3	C4	1.307043
C4	H6	1.110740
O7	C8	1.117941

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-600105.3914236118	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-600105.39142361	Eh
Nuclear Repulsion	NaN

Report data

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