SP_prod1-8beckm

Title:	SP_prod1-8beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337867
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C8H8N
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

17
SP_prod1-8beckm
C	-0.000770	-0.000902	1.340730
N	-0.000235	-0.000618	2.491896
C	0.002812	-0.002610	3.919973
H	0.230931	-1.010028	4.270383
H	-0.985639	0.305247	4.263892
H	0.757537	0.705343	4.264879
C	-0.000786	-0.000704	-0.073209
C	1.229461	-0.000343	-0.756508
C	-1.230555	-0.000674	-0.757329
C	1.215779	0.000378	-2.142255
H	2.166296	-0.000607	-0.210140
C	-1.215900	0.000032	-2.143060
H	-2.167785	-0.001204	-0.211657
C	0.000178	0.000612	-2.829254
H	2.152041	0.000720	-2.688311
H	-2.151785	0.000093	-2.689762
H	0.000553	0.001213	-3.914169

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	1.151166
C1	C7	1.413939
N2	C3	1.428082
C3	H4	1.090741
C3	H6	1.090765
C3	H5	1.090913
C7	C9	1.407250
C7	C8	1.407269
C8	C10	1.385815
C8	H11	1.084517
C9	H13	1.084508
C9	C12	1.385809
C10	C14	1.396300
C10	H15	1.083865
C12	C14	1.396320
C12	H16	1.083865
C14	H17	1.084915

Total SCF energy

	Value	Units
Total Energy	-364.16340570724242	Eh
Nuclear Repulsion	377.18825432456811	Eh
Electronic Energy	-741.35168246964008	Eh
One Electron Energy	-1225.77980499482851	Eh
Two Electron Energy	484.42812252518843	Eh
Potential Energy	-726.48122831025194	Eh
Kinetic Energy	362.31782260300946	Eh
Virial Ratio	2.00509382367937
Dispersion correction	-0.003801594	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-364.16340571	Eh
Final Single Point Energy	-364.1672073
Nuclear Repulsion	377.18825432	Eh
Dispersion correction	-0.003801594	Eh

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