/CRN_E ts1971

Title:	/CRN_E ts1971
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335677
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C2H4O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

9
/CRN_E ts1971
O	1.068770	0.507068	-1.328162
O	-1.041368	-1.994721	0.911552
O	-0.173774	-1.232610	0.138973
C	-0.212048	0.068438	0.609004
C	0.041309	0.747360	-0.661250
H	0.536172	0.301233	1.394104
H	1.673570	-0.135144	-0.888747
H	-1.219439	0.312901	0.975957
H	-0.673192	1.425476	-1.151431

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	C5	1.248274
O1	H7	0.985548
O2	O3	1.389392
O3	C4	1.383879
C4	H8	1.099661
C4	H6	1.109238
C4	C5	1.462419
C5	H9	1.100287

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797201.7790569622	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797201.77905696	Eh
Nuclear Repulsion	NaN

Report data

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