SP_prod0-10beckm

Title:	SP_prod0-10beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337884
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C8H8NO
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

18
SP_prod0-10beckm
C	-0.173681	0.038718	2.841391
N	-0.298124	0.013110	3.991598
C	-0.021400	0.028365	1.459943
C	1.281198	0.019861	0.893571
C	-1.167574	0.025825	0.632540
C	1.417511	0.007861	-0.468530
H	2.157975	0.021764	1.531894
C	-1.021895	0.013583	-0.736364
H	-2.159435	0.032502	1.071512
C	0.272560	0.004116	-1.300800
H	2.394562	0.000209	-0.936779
H	-1.904343	0.010953	-1.362997
O	0.518644	-0.008734	-2.596496
C	-0.557249	-0.015013	-3.541772
H	-1.162972	0.889207	-3.437225
H	-0.078774	-0.027088	-4.518028
H	-1.169094	-0.912670	-3.418234
H	-0.403551	0.142489	4.981751

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	C3	1.389854
C1	N2	1.157203
N2	H18	1.004120
C3	C4	1.420426
C3	C5	1.413618
C4	C6	1.368957
C4	H7	1.084527
C5	C8	1.376688
C5	H9	1.084679
C6	C10	1.415486
C6	H11	1.083487
C8	H12	1.082308
C8	C10	1.412194
C10	O13	1.318920
O13	C14	1.432177
C14	H17	1.093345
C14	H15	1.093364
C14	H16	1.087272

Total SCF energy

	Value	Units
Total Energy	-439.38345998080229	Eh
Nuclear Repulsion	469.48370664260727	Eh
Electronic Energy	-908.86717227996451	Eh
One Electron Energy	-1512.53202563545983	Eh
Two Electron Energy	603.66485335549532	Eh
Potential Energy	-876.65156662876018	Eh
Kinetic Energy	437.26810664795789	Eh
Virial Ratio	2.00483765749362
Dispersion correction	-0.004908850	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-439.38345998	Eh
Final Single Point Energy	-439.38836883
Nuclear Repulsion	469.48370664	Eh
Dispersion correction	-0.004908850	Eh

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