/CRN_E c1298

Title:	/CRN_E c1298
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335607
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 c1298
O	0.552225	0.959411	-1.070534
O	-0.760944	-2.202793	0.335705
O	-0.173664	-1.007473	-0.037035
C	-0.373197	-0.026156	0.871862
C	0.074356	1.113191	0.351048
H	-1.110484	-1.920639	1.206676
H	0.222149	0.010868	-1.213431
H	1.523399	0.916934	-1.092490
H	0.046159	2.156657	0.648200

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	1.507615
O1	H8	0.972350
O1	H7	1.014447
O2	O3	1.382976
O2	H6	0.979989
O3	C4	1.352365
C4	C5	1.330286
C5	H9	1.085318

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797135.245144129	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797135.24514413	Eh
Nuclear Repulsion	NaN

Report data

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