SP_prod0-2beckm

Title:	SP_prod0-2beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337882
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C3H6N
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

10
SP_prod0-2beckm
C	0.165062	0.000426	0.770381
N	-0.244753	-0.002592	1.841006
C	0.655860	0.004304	-0.592091
H	1.291397	0.893176	-0.688532
H	1.300178	-0.878015	-0.690560
C	-0.492211	-0.000148	-1.625619
H	-1.117250	0.888378	-1.528764
H	-0.036309	0.004118	-2.616252
H	-1.107400	-0.895828	-1.531791
H	-0.594673	-0.005071	2.786808

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	C3	1.448181
C1	N2	1.146384
N2	H10	1.008460
C3	H4	1.096951
C3	H5	1.096963
C3	C6	1.544755
C6	H8	1.090513
C6	H7	1.090657
C6	H9	1.090644

Total SCF energy

	Value	Units
Total Energy	-172.39911194997384	Eh
Nuclear Repulsion	110.61429698446082	Eh
Electronic Energy	-283.01341686875475	Eh
One Electron Energy	-442.64037766264659	Eh
Two Electron Energy	159.62696079389184	Eh
Potential Energy	-343.89245779646910	Eh
Kinetic Energy	171.49334584649523	Eh
Virial Ratio	2.00528163993190
Dispersion correction	-0.001408179	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-172.39911195	Eh
Final Single Point Energy	-172.40052013
Nuclear Repulsion	110.61429698	Eh
Dispersion correction	-0.001408179	Eh

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