/CRN_E ts1451

Title:	/CRN_E ts1451
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335412
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 ts1451
O	0.112606	1.258454	-1.020102
O	0.365518	-1.766309	0.712856
O	-0.945982	0.203668	0.962391
C	0.268445	-0.508587	0.296936
C	0.765723	0.112062	-0.813594
H	-1.159963	0.903496	0.304211
H	0.507763	1.749635	-1.752508
H	-0.114758	-2.350350	0.105685
H	0.200647	0.397931	1.204124

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	1.335448
O1	H7	0.966347
O2	C4	1.328261
O2	H8	0.969756
O3	H9	1.187827
O3	H6	0.984250
O3	C4	1.557232
C4	H9	1.284274
C4	C5	1.365931

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797271.6406792344	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797271.64067923	Eh
Nuclear Repulsion	NaN

Report data

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