SP_sm2-1bbeckm

Title:	SP_sm2-1bbeckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337779
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C4H12NO2
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

19
SP_sm2-1bbeckm
C	-0.701906	-0.362516	0.316236
N	0.340345	0.027610	0.948833
O	1.552069	-0.813467	0.505511
H	2.186730	-0.141692	0.013228
H	1.968063	-1.071178	1.345070
C	-1.928175	0.430644	0.693671
H	-2.635639	-0.280634	1.136329
H	-1.666719	1.160282	1.463298
O	2.995918	0.815228	-0.686523
H	3.067612	1.741407	-0.431383
H	3.682790	0.613431	-1.330771
C	-0.809055	-1.438855	-0.714120
H	-1.798832	-1.895892	-0.664247
H	-0.707086	-0.983764	-1.705486
H	-0.041472	-2.202974	-0.603834
C	-2.562768	1.119685	-0.521166
H	-2.892339	0.400027	-1.274691
H	-3.438892	1.683780	-0.196273
H	-1.865626	1.821447	-0.987084

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	1.280103
C1	C6	1.508408
C1	C12	1.493861
N2	O3	1.540201
O3	H4	1.047100
O3	H5	0.971764
C6	H8	1.092271
C6	C16	1.534052
C6	H7	1.096525
O9	H10	0.963350
O9	H11	0.963105
C12	H14	1.095588
C12	H13	1.091343
C12	H15	1.088680
C16	H18	1.091491
C16	H19	1.093415
C16	H17	1.092852

Total SCF energy

	Value	Units
Total Energy	-364.59526617155689	Eh
Nuclear Repulsion	326.06214570798795	Eh
Electronic Energy	-690.65739768667390	Eh
One Electron Energy	-1131.38362502819700	Eh
Two Electron Energy	440.72622734152304	Eh
Potential Energy	-727.46786212871166	Eh
Kinetic Energy	362.87259595715483	Eh
Virial Ratio	2.00474731416369
Dispersion correction	-0.005242863	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-364.59526617	Eh
Final Single Point Energy	-364.60050903
Nuclear Repulsion	326.06214571	Eh
Dispersion correction	-0.005242863	Eh

Report data

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