SP_sm4-0beckm

Title:	SP_sm4-0beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337760
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C3H7FNO
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

13
SP_sm4-0beckm
C	0.678325	-0.376942	-0.019451
N	1.582672	0.423452	-0.409568
O	2.936251	-0.044818	0.302073
H	3.558218	-0.232245	-0.427882
H	3.265484	0.746005	0.771896
C	-0.689574	-0.152582	-0.578628
H	-0.942034	-1.051907	-1.155130
H	-0.700578	0.704904	-1.255547
H	0.873162	-1.192117	0.679260
C	-1.734099	0.023368	0.534945
H	-1.727481	-0.820140	1.233192
H	-1.581420	0.958969	1.080346
F	-2.964669	0.071734	-0.074074

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	1.494712
C1	H9	1.091178
C1	N2	1.269120
N2	O3	1.599339
O3	H5	0.977000
O3	H4	0.977142
C6	C10	1.536892
C6	H7	1.097668
C6	H8	1.092530
C10	F13	1.373880
C10	H11	1.095034
C10	H12	1.093674

Total SCF energy

	Value	Units
Total Energy	-348.02463826248226	Eh
Nuclear Repulsion	234.44836594370827	Eh
Electronic Energy	-582.47298223167422	Eh
One Electron Energy	-930.82517841953540	Eh
Two Electron Energy	348.35219618786113	Eh
Potential Energy	-694.58934854924360	Eh
Kinetic Energy	346.56471028676134	Eh
Virial Ratio	2.00421256963674
Dispersion correction	-0.002603816	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-348.02463826	Eh
Final Single Point Energy	-348.02724208
Nuclear Repulsion	234.44836594	Eh
Dispersion correction	-0.002603816	Eh

Report data

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