/CRN_E ts256

Title:	/CRN_E ts256
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336595
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 ts256
O	-1.113138	1.423769	0.309313
O	-1.416384	0.244638	0.813899
C	-1.328870	-0.756926	0.102504
H	-1.581593	-1.708574	0.580272
H	-1.026355	-0.637495	-0.945319
O	1.418507	0.023307	0.274037
C	1.852703	0.771621	-0.670429
H	1.378951	0.527653	1.107765
H	1.816180	0.112006	-1.572042

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	O2	1.317921
O2	C3	1.231614
C3	H5	1.097138
C3	H4	1.094424
O6	H8	0.975209
O6	C7	1.280826
C7	H9	1.117735

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797050.3434955616	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797050.34349556	Eh
Nuclear Repulsion	NaN

Report data

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