naftifine_CONF26_gas

Title:	naftifine_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436103
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_CONF26_gas
N	-3.148238	-1.311078	0.473677
C	-3.156725	0.108263	0.156900
C	-1.862122	0.790847	0.520565
C	-0.977961	1.351814	-0.442369
C	0.274975	1.864474	-0.005167
C	-2.152471	-2.069718	-0.267122
C	-1.505360	0.801409	1.844877
C	-4.471116	-1.870860	0.317756
C	-1.252980	1.388262	-1.831097
C	0.606621	1.828958	1.365178
C	-0.273243	1.319374	2.275428
C	1.187693	2.381324	-0.952051
C	-0.761099	-1.878854	0.247701
C	-0.349565	1.894750	-2.724523
C	0.887693	2.399298	-2.283607
C	0.288414	-1.600182	-0.522297
C	1.663421	-1.370457	-0.078480
C	2.109992	-1.665082	1.211723
C	2.569051	-0.794501	-0.969240
C	3.404561	-1.371902	1.599210
C	3.867501	-0.500845	-0.583987
C	4.291194	-0.784826	0.704513
H	-3.961932	0.565637	0.739297
H	-3.424689	0.278990	-0.896398
H	-2.186828	-1.863925	-1.351386
H	-2.412109	-3.127771	-0.154468
H	-2.177662	0.359363	2.570265
H	-4.476922	-2.912841	0.639261
H	-4.852030	-1.836371	-0.715693
H	-5.179995	-1.330611	0.946895
H	-2.194538	1.012762	-2.205554
H	1.572273	2.203725	1.680794
H	-0.019911	1.295517	3.327108
H	2.141291	2.755018	-0.600097
H	-0.651555	-1.984933	1.321846
H	-0.589452	1.910244	-3.779739
H	1.595119	2.796935	-2.999251
H	0.117243	-1.452774	-1.585493
H	1.438608	-2.128453	1.922971
H	2.240287	-0.552603	-1.972600
H	3.728556	-1.606914	2.604915
H	4.548609	-0.047831	-1.292771
H	5.304267	-0.558063	1.009875

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	C2	1.454286
N1	C8	1.444878
N1	C6	1.454603
C2	C3	1.508035
C2	H23	1.093954
C2	H24	1.100177
C3	C4	1.422556
C3	C7	1.371566
C4	C9	1.416167
C4	C5	1.422608
C5	C10	1.410353
C5	C12	1.413074
C6	H25	1.104156
C6	C13	1.495790
C6	H26	1.095253
C7	C11	1.404199
C7	H27	1.083320
C8	H30	1.090960
C8	H28	1.090469
C8	H29	1.101954
C9	C14	1.367808
C9	H31	1.080625
C10	C11	1.364695
C10	H32	1.082842
C11	H33	1.082025
C12	C15	1.365051
C12	H34	1.082990
C13	H35	1.084915
C13	C16	1.331177
C14	H36	1.082251
C14	C15	1.407048
C15	H37	1.081995
C16	C17	1.463008
C16	H38	1.086929
C17	C19	1.394756
C17	C18	1.396730
C18	C20	1.382754
C18	H39	1.082286
C19	H40	1.083204
C19	C21	1.385867
C20	H41	1.082426
C20	C22	1.389697
C21	H42	1.082361
C21	C22	1.385783
C22	H43	1.082120

Total SCF energy

	Value	Units
Total Energy	-867.65573312	Eh
Nuclear Repulsion	1761.90226785	Eh
Electronic Energy	-2629.55800096	Eh
One Electron Energy	-4673.61433760	Eh
Two Electron Energy	2044.05633664	Eh
Potential Energy	-1731.33280175	Eh
Kinetic Energy	863.67706863	Eh
Virial Ratio	2.00460666
Dispersion correction	-0.025298477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.81300	8.53874	-0.27426
y	-5.98743	5.95854	-0.02890
z	-0.79640	0.69929	-0.09711
μ [Debye]			0.74317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.65573312	Eh
Final Single Point Energy	-867.68103159
Nuclear Repulsion	1761.90226785	Eh
Dispersion correction	-0.025298477	Eh

Report data

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