SP_sm2-4beckm

Title:	SP_sm2-4beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337772
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_sm2-4beckm
C	0.657021	0.183796	0.106967
N	1.874906	-0.159221	0.213747
O	2.024804	-1.748648	-0.228666
H	2.658588	-1.727720	-0.968351
H	2.483076	-2.152136	0.530598
C	0.525363	1.646899	0.508716
H	-0.136946	1.667346	1.382123
H	1.497322	2.025626	0.834660
C	-0.531106	-0.598962	-0.355915
H	-0.793339	-0.218205	-1.350849
H	-0.289676	-1.656506	-0.457800
C	-1.748595	-0.446892	0.565573
H	-2.131655	0.577129	0.581082
H	-1.524612	-0.771353	1.586540
F	-2.733971	-1.263997	0.058820
C	-0.033647	2.498591	-0.636450
H	-1.040990	2.192814	-0.929426
H	-0.085536	3.537330	-0.304864
H	0.616572	2.459697	-1.513968

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	C6	1.522960
C1	N2	1.269766
C1	C9	1.496200
N2	O3	1.656646
O3	H4	0.974297
O3	H5	0.974319
C6	H8	1.092876
C6	C16	1.532735
C6	H7	1.096317
C9	C12	1.534453
C9	H11	1.089527
C9	H10	1.097103
C12	H13	1.093432
C12	F15	1.376744
C12	H14	1.094448
C16	H18	1.091614
C16	H19	1.092857
C16	H17	1.092737

Total SCF energy

	Value	Units
Total Energy	-426.67633180602400	Eh
Nuclear Repulsion	394.66605606432489	Eh
Electronic Energy	-821.34240570065970	Eh
One Electron Energy	-1352.85852543473425	Eh
Two Electron Energy	531.51611973407455	Eh
Potential Energy	-851.42998837119740	Eh
Kinetic Energy	424.75365656517346	Eh
Virial Ratio	2.00452656548362
Dispersion correction	-0.005966121	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-426.67633181	Eh
Final Single Point Energy	-426.68229793
Nuclear Repulsion	394.66605606	Eh
Dispersion correction	-0.005966121	Eh

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