SP_ts2-5beckm

Title:	SP_ts2-5beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337646
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C5H9F3NO
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

19
SP_ts2-5beckm
C	-0.184352	0.935053	-0.028358
N	-0.183649	2.069251	0.365729
C	-1.763620	0.842025	0.517775
H	-1.625246	0.023075	1.230721
H	-2.077507	1.719351	1.091530
O	2.016916	2.588927	-0.177937
H	2.067078	3.366077	-0.746075
H	2.506569	2.815852	0.621164
C	0.583088	-0.129585	-0.718580
H	0.142815	-0.306575	-1.703965
H	1.599639	0.255993	-0.833914
C	0.599229	-1.438192	0.072212
F	1.438021	-2.293195	-0.494245
F	-0.626004	-1.992017	0.105348
F	0.978802	-1.217331	1.338495
C	-2.645136	0.592897	-0.685793
H	-2.655745	1.449260	-1.363469
H	-2.367885	-0.312276	-1.227375
H	-3.662215	0.460172	-0.302654

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	1.200712
C1	C3	1.673620
C1	C9	1.482843
C3	C16	1.512518
C3	H5	1.094267
C3	H4	1.094586
O6	H8	0.964270
O6	H7	0.963981
C9	H11	1.093320
C9	C12	1.529073
C9	H10	1.093686
C12	F15	1.340272
C12	F13	1.324944
C12	F14	1.344997
C16	H17	1.092115
C16	H18	1.090650
C16	H19	1.094925

Total SCF energy

	Value	Units
Total Energy	-625.20833250933765	Eh
Nuclear Repulsion	591.69759032757088	Eh
Electronic Energy	-1216.90592694042266	Eh
One Electron Energy	-2020.45303847709556	Eh
Two Electron Energy	803.54711153667290	Eh
Potential Energy	-1247.93370724244642	Eh
Kinetic Energy	622.72537473310888	Eh
Virial Ratio	2.00398724361809
Dispersion correction	-0.006865579	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-625.20833251	Eh
Final Single Point Energy	-625.21519809
Nuclear Repulsion	591.69759033	Eh
Dispersion correction	-0.006865579	Eh

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