SP_sm0-1bbeckm

Title:	SP_sm0-1bbeckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337819
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C2H8NO2
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

13
SP_sm0-1bbeckm
C	-1.442259	0.538742	-0.303274
N	-0.307396	0.953015	0.099626
O	0.440343	-0.193097	0.767213
H	1.389137	-0.208861	0.278649
H	0.577522	0.103019	1.684092
O	2.629788	-0.183416	-0.344649
H	2.945641	0.590104	-0.825842
H	3.097758	-0.964898	-0.659654
C	-2.112682	-0.782863	-0.218859
H	-3.072658	-0.653004	0.290641
H	-2.341618	-1.120818	-1.234622
H	-1.518203	-1.534908	0.295487
H	-1.966833	1.364532	-0.789802

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	N2	1.273524
C1	H13	1.092619
C1	C9	1.484329
N2	O3	1.522616
O3	H4	1.067311
O3	H5	0.973227
O6	H7	0.964180
O6	H8	0.963814
C9	H10	1.094535
C9	H12	1.087901
C9	H11	1.094714

Total SCF energy

	Value	Units
Total Energy	-285.94510718200348	Eh
Nuclear Repulsion	186.64999048932265	Eh
Electronic Energy	-472.59509336147624	Eh
One Electron Energy	-750.60953727358321	Eh
Two Electron Energy	278.01444391210697	Eh
Potential Energy	-570.63300549877874	Eh
Kinetic Energy	284.68789831677526	Eh
Virial Ratio	2.00441609521396
Dispersion correction	-0.002607384	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-285.94510718	Eh
Final Single Point Energy	-285.94771457
Nuclear Repulsion	186.64999049	Eh
Dispersion correction	-0.002607384	Eh

Report data

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