SP_prod4-2beckm

Title:	SP_prod4-2beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337851
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C5H9FN
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

16
SP_prod4-2beckm
C	0.240843	0.200170	-1.153175
N	0.266920	-0.165385	-0.065867
C	0.313432	-0.609501	1.297661
H	-0.255212	-1.540478	1.358487
H	1.360460	-0.808488	1.538713
C	0.209151	0.630309	-2.542293
H	-0.347046	1.574200	-2.568862
H	1.246116	0.849769	-2.821776
C	-0.419005	-0.429433	-3.469248
H	-1.460278	-0.621196	-3.206247
H	-0.388072	-0.038445	-4.487009
H	0.141801	-1.364863	-3.442693
C	-0.272134	0.455181	2.238442
H	0.298353	1.386764	2.188801
H	-1.327072	0.642340	2.020212
F	-0.163652	-0.069546	3.500770

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	1.454535
C1	N2	1.147410
N2	C3	1.434786
C3	H5	1.092689
C3	H4	1.092600
C3	C13	1.536719
C6	H8	1.096161
C6	H7	1.095897
C6	C9	1.541713
C9	H12	1.090980
C9	H11	1.090718
C9	H10	1.090959
C13	H15	1.093411
C13	F16	1.371342
C13	H14	1.093511

Total SCF energy

	Value	Units
Total Energy	-350.29826729375429	Eh
Nuclear Repulsion	280.19816105699607	Eh
Electronic Energy	-630.49642105206522	Eh
One Electron Energy	-1020.47999133545852	Eh
Two Electron Energy	389.98357028339331	Eh
Potential Energy	-698.95742783728087	Eh
Kinetic Energy	348.65916054352653	Eh
Virial Ratio	2.00470117219256
Dispersion correction	-0.003272571	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-350.29826729	Eh
Final Single Point Energy	-350.30153987
Nuclear Repulsion	280.19816106	Eh
Dispersion correction	-0.003272571	Eh

Report data

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