SP_prod1-4beckm

Title:	SP_prod1-4beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337870
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C4H7FN
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

13
SP_prod1-4beckm
C	0.344521	-0.014413	0.667159
N	0.058571	-0.005570	1.776874
C	-0.277542	0.001554	3.168752
H	-1.360859	-0.086440	3.260087
H	0.070777	0.940922	3.599718
H	0.217211	-0.847320	3.642454
C	0.690118	-0.029221	-0.741572
H	1.345847	0.827490	-0.935135
H	1.259468	-0.946050	-0.933951
C	-0.551351	0.028035	-1.664537
H	-1.104806	0.959862	-1.525028
H	-1.204362	-0.833683	-1.505578
F	-0.064755	-0.012418	-2.943320

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	1.145999
C1	C7	1.450579
N2	C3	1.431903
C3	H4	1.090716
C3	H5	1.090628
C3	H6	1.090762
C7	H9	1.096241
C7	H8	1.096084
C7	C10	1.548027
C10	H11	1.092738
C10	H12	1.092817
C10	F13	1.368831

Total SCF energy

	Value	Units
Total Energy	-310.97475230165799	Eh
Nuclear Repulsion	216.85002783210885	Eh
Electronic Energy	-527.82477616640335	Eh
One Electron Energy	-842.96153981692419	Eh
Two Electron Energy	315.13676365052089	Eh
Potential Energy	-620.54206663985519	Eh
Kinetic Energy	309.56731433819715	Eh
Virial Ratio	2.00454646824220
Dispersion correction	-0.002301960	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-310.9747523	Eh
Final Single Point Energy	-310.97705426
Nuclear Repulsion	216.85002783	Eh
Dispersion correction	-0.002301960	Eh

Report data

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