SP_sm0-2beckm

Title:	SP_sm0-2beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337816
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C3H8NO
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

13
SP_sm0-2beckm
C	0.022035	0.776468	-0.159187
N	1.245871	0.823234	0.157459
O	1.831351	-0.695975	0.120340
H	2.548761	-0.663023	-0.539952
H	2.247882	-0.806492	0.995505
C	-0.931717	-0.308698	-0.526400
H	-1.193396	-0.132004	-1.577483
H	-0.445605	-1.282384	-0.458716
C	-2.200858	-0.243110	0.339302
H	-2.705089	0.721208	0.240106
H	-2.892612	-1.019336	0.008709
H	-1.976500	-0.415488	1.394175
H	-0.342914	1.812462	-0.124254

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	1.265001
C1	H13	1.098950
C1	C6	1.490662
N2	O3	1.628546
O3	H5	0.975513
O3	H4	0.975576
C6	H8	1.090390
C6	C9	1.537680
C6	H7	1.097484
C9	H10	1.092702
C9	H11	1.091028
C9	H12	1.092157

Total SCF energy

	Value	Units
Total Energy	-248.77950847384170	Eh
Nuclear Repulsion	179.79002720543002	Eh
Electronic Energy	-428.56955111379040	Eh
One Electron Energy	-684.03181054849961	Eh
Two Electron Energy	255.46225943470921	Eh
Potential Energy	-496.37888385893984	Eh
Kinetic Energy	247.59937538509814	Eh
Virial Ratio	2.00476630075059
Dispersion correction	-0.002649168	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-248.77950847	Eh
Final Single Point Energy	-248.78215764
Nuclear Repulsion	179.79002721	Eh
Dispersion correction	-0.002649168	Eh

Report data

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