SP_prod0-5beckm

Title:	SP_prod0-5beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337879
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C3H3F3N
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

10
SP_prod0-5beckm
C	0.332897	-0.000488	1.649487
N	-0.196931	-0.001387	2.662303
C	0.999599	0.000644	0.361739
H	1.629194	0.895917	0.298755
H	1.630888	-0.893388	0.298063
C	-0.035263	0.000136	-0.792046
F	0.614685	0.001434	-1.942504
F	-0.805939	-1.084846	-0.708391
F	-0.808219	1.083451	-0.707246
H	-0.670305	-0.002074	3.555770

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	1.450099
C1	N2	1.143029
N2	H10	1.011122
C3	H5	1.096300
C3	H4	1.096299
C3	C6	1.549890
C6	F9	1.333500
C6	F8	1.333464
C6	F7	1.321358

Total SCF energy

	Value	Units
Total Energy	-470.17083704965478	Eh
Nuclear Repulsion	316.06982057623594	Eh
Electronic Energy	-786.24064812060067	Eh
One Electron Energy	-1263.87291512509546	Eh
Two Electron Energy	477.63226700449479	Eh
Potential Energy	-938.58669092027253	Eh
Kinetic Energy	468.41585387061781	Eh
Virial Ratio	2.00374663488551
Dispersion correction	-0.002194311	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-470.17083705	Eh
Final Single Point Energy	-470.17303136
Nuclear Repulsion	316.06982058	Eh
Dispersion correction	-0.002194311	Eh

Report data

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