/CRN_E c210

Title:	/CRN_E c210
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336943
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 c210
O	0.035683	-0.758090	-0.422903
O	-0.489561	1.108772	0.756842
O	-0.028588	0.651024	1.973624
C	-0.265355	-1.118265	-1.615608
C	0.314371	0.618408	-0.220892
H	-0.581661	-0.129367	2.132966
H	1.373970	0.692660	0.064724
H	-0.438953	-2.217398	-1.516412
H	0.080094	1.152256	-1.152343

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	1.418881
O1	C4	1.281755
O2	O3	1.379343
O2	C5	1.357471
O3	H6	0.969686
C4	H8	1.117170
C5	H7	1.099927
C5	H9	1.098854

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797227.635761138	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797227.63576114	Eh
Nuclear Repulsion	NaN

Report data

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