naftifine_CONF19_gas

Title:	naftifine_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436107
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_CONF19_gas
N	-3.122919	-1.525012	-0.047639
C	-2.973540	-0.087828	-0.197980
C	-1.700112	0.305201	-0.912012
C	-0.821276	1.315453	-0.429057
C	0.369313	1.596656	-1.154625
C	-2.263832	-2.066145	0.994079
C	-1.392737	-0.345682	-2.079169
C	-4.502197	-1.891086	0.179981
C	-1.049526	2.045012	0.762944
C	0.648508	0.888528	-2.342439
C	-0.221138	-0.058488	-2.799332
C	1.266101	2.575703	-0.671851
C	-0.811485	-1.955330	0.666342
C	-0.164881	2.990461	1.203630
C	1.008840	3.263784	0.478621
C	0.066579	-1.274428	1.399096
C	1.480840	-1.076853	1.079817
C	2.153205	0.011779	1.633347
C	2.184775	-1.915255	0.212846
C	3.477114	0.270768	1.316849
C	3.506283	-1.658811	-0.103990
C	4.159599	-0.562293	0.444749
H	-3.065285	0.417002	0.774528
H	-3.817713	0.272281	-0.793550
H	-2.520392	-3.124677	1.108333
H	-2.461254	-1.591944	1.972623
H	-2.056986	-1.124534	-2.431797
H	-4.595320	-2.976784	0.225101
H	-5.123724	-1.543491	-0.646019
H	-4.925137	-1.482380	1.111869
H	-1.942288	1.865844	1.344786
H	1.562308	1.105876	-2.881528
H	-0.009033	-0.600991	-3.711443
H	2.172656	2.768395	-1.232363
H	-0.499387	-2.442519	-0.251385
H	-0.371137	3.533767	2.116757
H	1.703771	4.012206	0.835973
H	-0.294347	-0.742308	2.275480
H	1.621664	0.677945	2.301748
H	1.696656	-2.783075	-0.211808
H	3.974408	1.128649	1.750411
H	4.034262	-2.321808	-0.777144
H	5.194682	-0.365527	0.197924

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	C8	1.445071
N1	C6	1.454659
N1	C2	1.452727
C2	C3	1.511930
C2	H24	1.094080
C2	H23	1.099565
C3	C4	1.423449
C3	C7	1.371271
C4	C9	1.416058
C4	C5	1.422331
C5	C12	1.412739
C5	C10	1.410779
C6	C13	1.492985
C6	H26	1.105165
C6	H25	1.095156
C7	C11	1.404905
C7	H27	1.082674
C8	H29	1.090593
C8	H28	1.090618
C8	H30	1.101968
C9	H31	1.080586
C9	C14	1.367726
C10	C11	1.364505
C10	H32	1.082999
C11	H33	1.082241
C12	C15	1.365000
C12	H34	1.083119
C13	H35	1.084888
C13	C16	1.330997
C14	C15	1.406401
C14	H36	1.082370
C15	H37	1.082019
C16	C17	1.463253
C16	H38	1.086954
C17	C19	1.396453
C17	C18	1.394127
C18	C20	1.385634
C18	H39	1.083085
C19	C21	1.382943
C19	H40	1.082452
C20	H41	1.082237
C20	C22	1.385761
C21	H42	1.082342
C21	C22	1.389348
C22	H43	1.082144

Total SCF energy

	Value	Units
Total Energy	-867.65680341	Eh
Nuclear Repulsion	1762.76150027	Eh
Electronic Energy	-2630.41830367	Eh
One Electron Energy	-4675.39133936	Eh
Two Electron Energy	2044.97303568	Eh
Potential Energy	-1731.33598669	Eh
Kinetic Energy	863.67918329	Eh
Virial Ratio	2.00460544
Dispersion correction	-0.025153144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.10703	8.83553	-0.27151
y	-5.11826	5.12699	0.00873
z	2.98292	-2.89457	0.08834
μ [Debye]			0.72607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.65680341	Eh
Final Single Point Energy	-867.68195655
Nuclear Repulsion	1762.76150027	Eh
Dispersion correction	-0.025153144	Eh

Report data

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