SP_sm0-1beckm

Title:	SP_sm0-1beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337818
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C2H6NO
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

10
SP_sm0-1beckm
C	-0.653063	0.626293	0.000057
N	0.588770	0.875034	0.000043
O	1.380780	-0.533679	-0.000031
H	1.957100	-0.486983	-0.786455
H	1.957312	-0.486555	0.786208
C	-1.462843	-0.615979	0.000022
H	-2.116126	-0.599867	0.878364
H	-2.115737	-0.600042	-0.878620
H	-0.856889	-1.519703	0.000254
H	-1.162423	1.598695	0.000024

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	1.266500
C1	H10	1.097731
C1	C6	1.482897
N2	O3	1.616092
O3	H5	0.976105
O3	H4	0.976109
C6	H8	1.094777
C6	H9	1.088070
C6	H7	1.094771

Total SCF energy

	Value	Units
Total Energy	-209.46003533080372	Eh
Nuclear Repulsion	124.86886793429125	Eh
Electronic Energy	-334.32891974617996	Eh
One Electron Energy	-523.36422682171121	Eh
Two Electron Energy	189.03530707553125	Eh
Potential Energy	-417.97128882553284	Eh
Kinetic Energy	208.51125349472912	Eh
Virial Ratio	2.00455026680897
Dispersion correction	-0.001574470	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-209.46003533	Eh
Final Single Point Energy	-209.4616098
Nuclear Repulsion	124.86886793	Eh
Dispersion correction	-0.001574470	Eh

Report data

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