/CRN_E f280

Title:	/CRN_E f280
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335742
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C2H4O2
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

8
/CRN_E f280
O	-0.624597	0.792503	1.084921
C	-1.077533	0.043460	0.166912
H	-0.096541	-0.043042	-1.810758
H	-0.479152	-1.148437	1.952996
O	0.790489	0.292566	-1.621545
C	-0.119864	-0.542631	1.116749
H	0.687269	1.248543	-1.686182
H	0.919929	-0.642962	0.796908

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	C2	1.268447
O1	C6	1.427709
C2	C6	1.470655
H3	O5	0.967087
H4	C6	1.093342
O5	H7	0.963704
C6	H8	1.092490

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-600203.0634141399	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-600203.06341414	Eh
Nuclear Repulsion	NaN

Report data

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