naftifine_CONF102_water

Title:	naftifine_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435998
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_CONF102_water
N	-0.818974	0.369256	1.210497
C	-0.523684	0.241185	-0.210376
C	-0.828860	1.487137	-0.997999
C	-2.168636	1.905043	-1.253350
C	-2.394237	3.095084	-1.998182
C	-0.688537	-0.921090	1.884177
C	0.206606	2.239942	-1.491171
C	-0.013287	1.398997	1.839042
C	-3.296643	1.171782	-0.809316
C	-1.291238	3.840048	-2.477259
C	-0.016453	3.417813	-2.231262
C	-3.720477	3.514842	-2.256422
C	0.705610	-1.471335	1.965424
C	-4.568606	1.599982	-1.078682
C	-4.786441	2.787389	-1.805174
C	1.132157	-2.528221	1.271649
C	2.482721	-3.101166	1.302575
C	2.830191	-4.069701	0.358035
C	3.448930	-2.716815	2.238210
C	4.101808	-4.625578	0.334927
C	4.717376	-3.271531	2.216509
C	5.052410	-4.227348	1.263540
H	-1.108535	-0.596360	-0.600994
H	0.531100	-0.016703	-0.386637
H	-1.339107	-1.635369	1.373280
H	-1.081973	-0.806680	2.898577
H	1.225535	1.922025	-1.304684
H	-0.291099	2.383786	1.462907
H	1.067819	1.282521	1.683442
H	-0.198022	1.401796	2.913900
H	-3.155922	0.257354	-0.250702
H	-1.474553	4.744937	-3.043818
H	0.828617	3.982950	-2.601663
H	-3.877053	4.425911	-2.821499
H	1.390102	-0.949999	2.628287
H	-5.415381	1.022800	-0.730704
H	-5.796856	3.118248	-2.006281
H	0.434666	-3.021407	0.598523
H	2.093925	-4.387167	-0.370929
H	3.210482	-1.982824	2.997447
H	4.348528	-5.371310	-0.409662
H	5.448981	-2.959995	2.950881
H	6.044440	-4.659478	1.250252

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	1.461455
N1	C2	1.456873
N1	C8	1.450713
C2	C3	1.505284
C2	H23	1.093670
C2	H24	1.100065
C3	C4	1.426481
C3	C7	1.371905
C4	C5	1.421924
C4	C9	1.416770
C5	C12	1.414849
C5	C10	1.414600
C6	H26	1.094024
C6	H25	1.092910
C6	C13	1.501005
C7	C11	1.408854
C7	H27	1.083543
C8	H29	1.098439
C8	H30	1.090621
C8	H28	1.090168
C9	H31	1.080755
C9	C14	1.368869
C10	C11	1.365238
C10	H32	1.083244
C11	H33	1.081998
C12	H34	1.083455
C12	C15	1.367147
C13	H35	1.086144
C13	C16	1.334269
C14	C15	1.408963
C14	H36	1.082246
C15	H37	1.082058
C16	C17	1.467394
C16	H38	1.087577
C17	C19	1.398820
C17	C18	1.396765
C18	C20	1.388000
C18	H39	1.083633
C19	H40	1.082608
C19	C21	1.384607
C20	H41	1.082312
C20	C22	1.387283
C21	C22	1.390677
C21	H42	1.082406
C22	H43	1.082144

Solvation input


CPCM Dielectric	-0.02232470Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-867.67125061	Eh
Nuclear Repulsion	1584.61232842	Eh
Electronic Energy	-2452.28357903	Eh
One Electron Energy	-4319.49951452	Eh
Two Electron Energy	1867.21593549	Eh
Potential Energy	-1731.29351429	Eh
Kinetic Energy	863.62226368	Eh
Virial Ratio	2.00468838
Dispersion correction	-0.018328629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.97636	-2.55675	0.41961
y	-1.76366	1.62307	-0.14059
z	5.85194	-5.75592	0.09602
μ [Debye]			1.15101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67125061	Eh
Final Single Point Energy	-867.68957924
CPCM Dielectric	-0.0223247	Eh
Nuclear Repulsion	1584.61232842	Eh
Dispersion correction	-0.018328629	Eh

Report data

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