naftifine_CONF213_gas

Title:	naftifine_CONF213_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436104
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H21N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
naftifine_CONF213_gas
N	-0.572416	-0.437986	-0.055698
C	-1.956328	-0.066117	-0.281175
C	-2.073470	1.065314	-1.273715
C	-2.533834	2.367641	-0.930024
C	-2.595518	3.364971	-1.944073
C	-0.460458	-1.696358	0.654499
C	-1.686183	0.811799	-2.565475
C	0.171866	0.620061	0.590323
C	-2.921395	2.739258	0.381596
C	-2.200742	3.048077	-3.260483
C	-1.751493	1.795191	-3.565040
C	-3.041954	4.666050	-1.616371
C	0.933845	-2.231336	0.608873
C	-3.343061	4.007003	0.668140
C	-3.408357	4.985658	-0.341574
C	1.631808	-2.588430	1.685826
C	2.987956	-3.141157	1.720541
C	3.802275	-3.238678	0.589378
C	3.502354	-3.588526	2.937593
C	5.075196	-3.772446	0.675161
C	4.777304	-4.125314	3.026133
C	5.569552	-4.221366	1.893468
H	-2.478634	0.164349	0.659705
H	-2.472997	-0.936144	-0.696520
H	-1.125751	-2.414428	0.161855
H	-0.801466	-1.626664	1.703173
H	-1.313557	-0.174149	-2.814496
H	0.137333	1.527759	-0.011055
H	1.217366	0.334069	0.698056
H	-0.212266	0.864124	1.594690
H	-2.880833	2.013325	1.181009
H	-2.256356	3.814227	-4.024228
H	-1.444759	1.554191	-4.574222
H	-3.084859	5.412200	-2.400631
H	1.356274	-2.325232	-0.386909
H	-3.628053	4.261760	1.680409
H	-3.745400	5.985756	-0.103633
H	1.158554	-2.472164	2.657789
H	3.443457	-2.887415	-0.369393
H	2.890568	-3.516379	3.829103
H	5.688941	-3.836772	-0.213866
H	5.151625	-4.467433	3.982069
H	6.566048	-4.637825	1.956900

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C6	1.449281
N1	C8	1.445947
N1	C2	1.450634
C2	H24	1.093803
C2	H23	1.100533
C2	C3	1.509634
C3	C4	1.423416
C3	C7	1.372190
C4	C5	1.423646
C4	C9	1.417268
C5	C10	1.410392
C5	C12	1.414037
C6	H26	1.104926
C6	C13	1.494110
C6	H25	1.095873
C7	H27	1.083030
C7	C11	1.403729
C8	H28	1.089387
C8	H29	1.089251
C8	H30	1.102668
C9	C14	1.366414
C9	H31	1.080595
C10	H32	1.083229
C10	C11	1.365395
C11	H33	1.081950
C12	C15	1.364371
C12	H34	1.083349
C13	H35	1.085746
C13	C16	1.332102
C14	C15	1.407676
C14	H36	1.082040
C15	H37	1.081855
C16	H38	1.087290
C16	C17	1.464872
C17	C18	1.397196
C17	C19	1.394977
C18	H39	1.082302
C18	C20	1.382966
C19	C21	1.386174
C19	H40	1.083641
C20	H41	1.082215
C20	C22	1.389312
C21	H42	1.082116
C21	C22	1.385573
C22	H43	1.081881

Total SCF energy

	Value	Units
Total Energy	-867.66103583	Eh
Nuclear Repulsion	1555.76253052	Eh
Electronic Energy	-2423.42356636	Eh
One Electron Energy	-4260.81130649	Eh
Two Electron Energy	1837.38774013	Eh
Potential Energy	-1731.31436570	Eh
Kinetic Energy	863.65332987	Eh
Virial Ratio	2.00464041
Dispersion correction	-0.017692003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.03354	-2.06989	-0.03635
y	-3.16419	3.15246	-0.01174
z	4.25776	-4.10540	0.15236
μ [Debye]			0.39926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66103583	Eh
Final Single Point Energy	-867.67872784
Nuclear Repulsion	1555.76253052	Eh
Dispersion correction	-0.017692003	Eh

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