SP_ts4-2beckm

Title:	SP_ts4-2beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337630
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C5H11FNO
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

19
SP_ts4-2beckm
C	0.497301	0.074503	0.069562
N	0.783231	1.187638	0.424356
C	-1.008370	0.452591	0.642951
H	-1.115195	-0.335602	1.395187
H	-1.117795	1.413121	1.157570
O	3.070503	1.080251	-0.179742
H	3.310119	1.739995	-0.839905
H	3.637261	1.254334	0.579897
C	0.887468	-1.224921	-0.535344
H	0.428021	-1.264821	-1.529067
H	1.970322	-1.144022	-0.665784
C	0.480783	-2.429210	0.318272
H	-0.604364	-2.529082	0.403151
H	0.857113	-3.332094	-0.165132
H	0.917874	-2.377236	1.317662
C	-1.962458	0.404188	-0.552295
H	-1.684857	1.149774	-1.302747
H	-2.007686	-0.592196	-1.000543
F	-3.200139	0.708595	-0.045061

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	1.202790
C1	C9	1.485478
C1	C3	1.654923
C3	C16	1.530111
C3	H5	1.095182
C3	H4	1.094769
O6	H7	0.963583
O6	H8	0.963624
C9	C12	1.531132
C9	H11	1.093678
C9	H10	1.095522
C12	H14	1.091102
C12	H15	1.092030
C12	H13	1.093034
C16	H17	1.093681
C16	F19	1.371789
C16	H18	1.093505

Total SCF energy

	Value	Units
Total Energy	-426.66836989114501	Eh
Nuclear Repulsion	381.76131786961707	Eh
Electronic Energy	-808.42967376886827	Eh
One Electron Energy	-1326.92282220076800	Eh
Two Electron Energy	518.49314843189973	Eh
Potential Energy	-851.42618405038456	Eh
Kinetic Energy	424.75781415923950	Eh
Virial Ratio	2.00449798842592
Dispersion correction	-0.005970923	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-426.66836989	Eh
Final Single Point Energy	-426.67434081
Nuclear Repulsion	381.76131787	Eh
Dispersion correction	-0.005970923	Eh

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