SP_prod0-4beckm

Title:	SP_prod0-4beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337880
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C3H5FN
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

10
SP_prod0-4beckm
C	0.164403	-0.000441	1.364452
N	-0.209568	-0.000780	2.447473
C	0.616743	0.000156	-0.005992
H	1.248423	0.886962	-0.142925
H	1.240769	-0.891521	-0.146264
C	-0.548791	0.006953	-1.034475
H	-1.157221	0.908905	-0.934860
H	-1.165124	-0.889971	-0.937922
F	0.053911	0.006366	-2.260231
H	-0.521541	-0.001275	3.407643

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	1.443166
C1	N2	1.145770
N2	H10	1.009581
C3	H4	1.097358
C3	H5	1.097348
C3	C6	1.554443
C6	F9	1.365916
C6	H7	1.092533
C6	H8	1.092548

Total SCF energy

	Value	Units
Total Energy	-271.63922050351812	Eh
Nuclear Repulsion	160.58630369808247	Eh
Electronic Energy	-432.22553002340271	Eh
One Electron Energy	-679.75094355764645	Eh
Two Electron Energy	247.52541353424377	Eh
Potential Energy	-542.09444565545505	Eh
Kinetic Energy	270.45522515193687	Eh
Virial Ratio	2.00437778693651
Dispersion correction	-0.001722013	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-271.6392205	Eh
Final Single Point Energy	-271.64094252
Nuclear Repulsion	160.5863037	Eh
Dispersion correction	-0.001722013	Eh

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