/CRN_E ts358

Title:	/CRN_E ts358
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336582
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 ts358
O	0.204154	-1.270190	-1.242759
O	-1.331520	-0.159166	-0.103015
O	-1.130779	0.859018	0.824555
C	-0.021921	0.320496	1.509907
C	-0.050230	-0.181556	-0.574390
H	0.489536	-0.412789	0.725323
H	0.901769	-1.132256	-1.905678
H	0.621734	1.194041	1.727738
H	0.317256	0.782402	-0.961681

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	0.972190
O1	C5	1.302518
O2	C5	1.365431
O2	O3	1.391898
O3	C4	1.410418
C4	H6	1.189482
C4	H8	1.106718
C5	H9	1.101932
C5	H6	1.426208

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797068.0754764406	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797068.07547644	Eh
Nuclear Repulsion	NaN

Report data

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