SP_sm1-0bbeckm

Title:	SP_sm1-0bbeckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337803
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_sm1-0bbeckm
C	-1.307435	-0.420361	0.041074
N	-0.381247	0.422996	0.274780
O	0.773085	-0.329985	0.904305
H	1.612956	-0.170745	0.263905
H	0.937634	0.125952	1.748360
C	-2.563157	0.069383	-0.585857
H	-2.723816	-0.464273	-1.527647
H	-3.403603	-0.171484	0.072352
H	-2.532467	1.143638	-0.768788
H	-1.191226	-1.474861	0.294230
O	2.710215	0.048688	-0.554840
H	2.768648	0.784957	-1.174191
H	3.342994	-0.632323	-0.809383

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	1.274242
C1	H10	1.090671
C1	C6	1.486516
N2	O3	1.515178
O3	H4	1.068107
O3	H5	0.973336
C6	H8	1.094352
C6	H9	1.090151
C6	H7	1.094335
O11	H12	0.963899
O11	H13	0.963835

Total SCF energy

	Value	Units
Total Energy	-285.94710047290886	Eh
Nuclear Repulsion	183.52440333289516	Eh
Electronic Energy	-469.47149646638240	Eh
One Electron Energy	-744.42742511715301	Eh
Two Electron Energy	274.95592865077060	Eh
Potential Energy	-570.63600944453924	Eh
Kinetic Energy	284.68890897163044	Eh
Virial Ratio	2.00441953115007
Dispersion correction	-0.002260000	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-285.94710047	Eh
Final Single Point Energy	-285.94936047
Nuclear Repulsion	183.52440333	Eh
Dispersion correction	-0.002260000	Eh

Report data

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