SP_sm2-2beckm

Title:	SP_sm2-2beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337776
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C5H12NO
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

19
SP_sm2-2beckm
C	0.159817	0.213969	0.095013
N	1.188282	0.929754	0.268196
O	2.553411	0.050231	-0.213757
H	2.952077	0.614934	-0.898706
H	3.129747	0.103507	0.568482
C	-1.052991	1.028535	0.540862
H	-1.481271	0.481839	1.388119
H	-0.726141	2.001607	0.916077
C	-0.001400	-1.171094	-0.459206
H	-0.470962	-1.043806	-1.442564
H	0.978348	-1.619133	-0.621245
C	-0.875652	-2.069297	0.424864
H	-1.895020	-1.688982	0.519186
H	-0.932813	-3.058958	-0.031495
H	-0.448932	-2.184137	1.424284
C	-2.067572	1.194054	-0.593886
H	-2.480680	0.237040	-0.921090
H	-2.894749	1.809285	-0.234622
H	-1.623836	1.700290	-1.454917

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	1.264943
C1	C9	1.500516
C1	C6	1.527482
N2	O3	1.693935
O3	H4	0.973129
O3	H5	0.973088
C6	H8	1.092926
C6	H7	1.095511
C6	C16	1.531151
C9	H11	1.089450
C9	H10	1.097125
C9	C12	1.533840
C12	H13	1.092084
C12	H14	1.091311
C12	H15	1.092757
C16	H18	1.091697
C16	H19	1.092955
C16	H17	1.092518

Total SCF energy

	Value	Units
Total Energy	-327.43196915444554	Eh
Nuclear Repulsion	320.67830399280547	Eh
Electronic Energy	-648.11028369173914	Eh
One Electron Energy	-1067.62191305660986	Eh
Two Electron Energy	419.51162936487077	Eh
Potential Energy	-653.21983245874162	Eh
Kinetic Energy	325.78786330429614	Eh
Virial Ratio	2.00504655340280
Dispersion correction	-0.005626026	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-327.43196915	Eh
Final Single Point Energy	-327.43759518
Nuclear Repulsion	320.67830399	Eh
Dispersion correction	-0.005626026	Eh

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