SP_ts4-4beckm

Title:	SP_ts4-4beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337626
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C5H10F2NO
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

19
SP_ts4-4beckm
C	0.210054	0.579368	0.101295
N	0.044342	1.734273	0.384865
C	-1.367647	0.445527	0.640278
H	-1.218647	-0.278404	1.447459
H	-1.824752	1.334815	1.087754
O	2.275201	2.399119	-0.228653
H	2.320763	3.028642	-0.956620
H	2.755763	2.809457	0.498686
C	1.051201	-0.514133	-0.427925
H	0.651734	-0.806079	-1.405528
H	2.039616	-0.067688	-0.572394
C	1.115303	-1.741579	0.494350
H	0.128466	-2.189785	0.650558
H	1.571599	-1.495819	1.457265
F	1.906624	-2.660205	-0.146189
C	-2.203765	-0.009623	-0.559315
H	-2.207202	0.753031	-1.343011
H	-1.863912	-0.969147	-0.959219
F	-3.473862	-0.167583	-0.068686

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	C9	1.477615
C1	C3	1.672590
C1	N2	1.200699
C3	C16	1.531430
C3	H5	1.095451
C3	H4	1.094449
O6	H8	0.963504
O6	H7	0.963489
C9	H11	1.094143
C9	C12	1.536660
C9	H10	1.095680
C12	H14	1.093531
C12	F15	1.371260
C12	H13	1.095051
C16	H17	1.093541
C16	H18	1.093668
C16	F19	1.370699

Total SCF energy

	Value	Units
Total Energy	-525.90947285234222	Eh
Nuclear Repulsion	458.97546994629187	Eh
Electronic Energy	-984.88495792172125	Eh
One Electron Energy	-1618.43776716348066	Eh
Two Electron Energy	633.55280924175941	Eh
Potential Energy	-1049.63034080478837	Eh
Kinetic Energy	523.72086795244627	Eh
Virial Ratio	2.00417895301452
Dispersion correction	-0.006277939	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-525.90947285	Eh
Final Single Point Energy	-525.91575079
Nuclear Repulsion	458.97546995	Eh
Dispersion correction	-0.006277939	Eh

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