SP_sm1-4bbeckm

Title:	SP_sm1-4bbeckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337793
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C4H11FNO2
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

19
SP_sm1-4bbeckm
C	-0.124842	1.030570	0.079335
N	0.897231	0.891018	0.838354
O	1.286642	-0.585327	0.888662
H	2.125135	-0.698993	0.254506
H	1.567822	-0.707731	1.810736
C	-0.585431	2.452187	-0.033506
H	-0.478387	2.775697	-1.073385
H	-1.648450	2.505258	0.220980
H	-0.018038	3.118173	0.616415
O	3.184609	-0.806574	-0.672297
H	3.880044	-0.145035	-0.760722
H	3.489411	-1.634396	-1.060684
C	-0.879058	-0.048517	-0.643019
H	-1.388246	0.396011	-1.501237
H	-0.207343	-0.826926	-1.009327
C	-1.929610	-0.693607	0.272991
H	-2.664992	0.037703	0.620995
H	-1.465262	-1.183800	1.133583
F	-2.590366	-1.652848	-0.463062

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	1.280710
C1	C6	1.498623
C1	C13	1.501688
N2	O3	1.527667
O3	H4	1.057423
O3	H5	0.971733
C6	H8	1.094344
C6	H7	1.094288
C6	H9	1.089894
O10	H12	0.963866
O10	H11	0.963889
C13	H15	1.091468
C13	C16	1.535863
C13	H14	1.092436
C16	H17	1.093941
C16	H18	1.093859
C16	F19	1.377866

Total SCF energy

	Value	Units
Total Energy	-463.84067696175481	Eh
Nuclear Repulsion	404.91234809082562	Eh
Electronic Energy	-868.75303854428307	Eh
One Electron Energy	-1426.34898861858937	Eh
Two Electron Energy	557.59595007430630	Eh
Potential Energy	-925.68095833866653	Eh
Kinetic Energy	461.84028137691172	Eh
Virial Ratio	2.00433135797267
Dispersion correction	-0.005915966	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-463.84067696	Eh
Final Single Point Energy	-463.84659293
Nuclear Repulsion	404.91234809	Eh
Dispersion correction	-0.005915966	Eh

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