SP_prod2-1beckm

Title:	SP_prod2-1beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337863
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C4H8N
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

13
SP_prod2-1beckm
C	-0.078886	-0.003884	-1.167862
N	-0.339254	-0.005909	-0.052098
C	-0.636290	-0.009868	1.363240
H	-1.234981	-0.906534	1.540102
H	-1.258154	0.870697	1.540942
C	0.242916	-0.001838	-2.580205
H	0.994898	0.767376	-2.775791
H	-0.663730	0.212136	-3.152697
H	0.635556	-0.983140	-2.859928
C	0.644586	0.005941	2.190561
H	0.361789	-0.001241	3.245032
H	1.254905	-0.877320	1.993734
H	1.229401	0.907438	1.999107

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	C6	1.448542
C1	N2	1.145742
N2	C3	1.446177
C3	H4	1.092575
C3	H5	1.092560
C3	C10	1.524911
C6	H9	1.093327
C6	H7	1.093353
C6	H8	1.093407
C10	H13	1.091494
C10	H12	1.091504
C10	H11	1.091758

Total SCF energy

	Value	Units
Total Energy	-211.73647120854633	Eh
Nuclear Repulsion	162.35191377842872	Eh
Electronic Energy	-374.08838338132091	Eh
One Electron Energy	-596.78777465354676	Eh
Two Electron Energy	222.69939127222585	Eh
Potential Energy	-422.34442801845290	Eh
Kinetic Energy	210.60795680990657	Eh
Virial Ratio	2.00535836544703
Dispersion correction	-0.001983764	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-211.73647121	Eh
Final Single Point Energy	-211.73845497
Nuclear Repulsion	162.35191378	Eh
Dispersion correction	-0.001983764	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License