SP_sm4-2beckm

Title:	SP_sm4-2beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337754
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_sm4-2beckm
C	0.520041	0.185111	0.104564
N	1.215890	1.227931	0.311611
O	2.765241	0.947520	-0.200541
H	2.925299	1.656601	-0.849241
H	3.302261	1.152947	0.586127
C	-0.890256	0.450239	0.599275
H	-1.086990	-0.273381	1.397813
H	-0.969111	1.452238	1.028375
C	0.887584	-1.133255	-0.512451
H	0.400282	-1.155011	-1.495907
H	1.962323	-1.173565	-0.686754
C	0.425955	-2.334001	0.324961
H	-0.661527	-2.388490	0.410441
H	0.764978	-3.249558	-0.162419
H	0.856098	-2.309555	1.329129
C	-1.929529	0.292200	-0.516428
H	-1.939617	-0.720208	-0.931805
H	-1.765908	1.019670	-1.317745
F	-3.161780	0.534846	0.045197

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	1.270649
C1	C9	1.501294
C1	C6	1.517883
N2	O3	1.655723
O3	H4	0.974282
O3	H5	0.974391
C6	C16	1.532925
C6	H8	1.092862
C6	H7	1.095442
C9	C12	1.534976
C9	H11	1.089528
C9	H10	1.097781
C12	H14	1.091201
C12	H15	1.092691
C12	H13	1.092196
C16	H18	1.094575
C16	F19	1.375770
C16	H17	1.094354

Total SCF energy

	Value	Units
Total Energy	-426.67590708477786	Eh
Nuclear Repulsion	393.44034444385625	Eh
Electronic Energy	-820.11626495978987	Eh
One Electron Energy	-1350.43975589229194	Eh
Two Electron Energy	530.32349093250207	Eh
Potential Energy	-851.42951663487486	Eh
Kinetic Energy	424.75360955009700	Eh
Virial Ratio	2.00452567674873
Dispersion correction	-0.005955661	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-426.67590708	Eh
Final Single Point Energy	-426.68186275
Nuclear Repulsion	393.44034444	Eh
Dispersion correction	-0.005955661	Eh

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