naftifine_CONF39_octanol

Title:	naftifine_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436033
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_CONF39_octanol
N	-2.931534	-1.593604	-0.015835
C	-2.697458	-0.195135	0.313913
C	-2.046119	0.576621	-0.807850
C	-0.893144	1.393153	-0.607215
C	-0.319080	2.063654	-1.725145
C	-1.726046	-2.311714	-0.415906
C	-2.586835	0.486116	-2.067330
C	-3.641315	-2.249869	1.061174
C	-0.267681	1.567529	0.654524
C	-0.910613	1.932369	-3.000894
C	-2.027379	1.162618	-3.165697
C	0.844919	2.850695	-1.548292
C	-0.551558	-2.161991	0.507012
C	0.853372	2.337597	0.795050
C	1.423653	2.985086	-0.318447
C	0.608651	-1.645153	0.098906
C	1.806577	-1.380002	0.898528
C	2.869887	-0.703388	0.295872
C	1.928997	-1.732503	2.246067
C	4.012387	-0.377949	1.011777
C	3.069470	-1.408085	2.962039
C	4.116150	-0.726535	2.350595
H	-2.123644	-0.096419	1.242642
H	-3.672065	0.256346	0.525955
H	-1.430396	-1.986815	-1.416948
H	-1.999250	-3.367322	-0.508129
H	-3.460396	-0.135201	-2.223083
H	-3.100010	-2.266643	2.018707
H	-3.864186	-3.282305	0.787615
H	-4.593427	-1.745786	1.239100
H	-0.671402	1.084632	1.532714
H	-0.466863	2.450703	-3.842656
H	-2.485024	1.064672	-4.141858
H	1.271141	3.347489	-2.411966
H	-0.689715	-2.462952	1.542127
H	1.310641	2.444909	1.770348
H	2.315145	3.586437	-0.195180
H	0.686868	-1.343838	-0.943171
H	2.793135	-0.418907	-0.747305
H	1.128459	-2.263926	2.745610
H	4.820517	0.151068	0.522670
H	3.143291	-1.687768	4.005425
H	5.003964	-0.471291	2.914874

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	1.455761
N1	C6	1.459089
N1	C8	1.447212
C2	C3	1.509371
C2	H24	1.094831
C2	H23	1.096150
C3	C4	1.427000
C3	C7	1.373628
C4	C5	1.424391
C4	C9	1.419012
C5	C12	1.416194
C5	C10	1.412332
C6	H25	1.093185
C6	C13	1.501205
C6	H26	1.094282
C7	H27	1.083237
C7	C11	1.406078
C8	H29	1.091068
C8	H28	1.100074
C8	H30	1.091913
C9	C14	1.367301
C9	H31	1.080462
C10	H32	1.083581
C10	C11	1.366325
C11	H33	1.082554
C12	H34	1.083698
C12	C15	1.365838
C13	H35	1.086797
C13	C16	1.334075
C14	H36	1.082505
C14	C15	1.408665
C15	H37	1.082394
C16	C17	1.464489
C16	H38	1.087581
C17	C18	1.397007
C17	C19	1.398251
C18	H39	1.083992
C18	C20	1.386988
C19	C21	1.385114
C19	H40	1.082966
C20	H41	1.082663
C20	C22	1.387340
C21	C22	1.390652
C21	H42	1.082740
C22	H43	1.082485

Solvation input


CPCM Dielectric	-0.01846367Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-867.67930229	Eh
Nuclear Repulsion	1715.21100564	Eh
Electronic Energy	-2582.89030794	Eh
One Electron Energy	-4580.93158281	Eh
Two Electron Energy	1998.04127487	Eh
Potential Energy	-1731.30125091	Eh
Kinetic Energy	863.62194861	Eh
Virial Ratio	2.00469807
Dispersion correction	-0.023031838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.67189	5.71753	0.04564
y	-6.71440	6.58900	-0.12539
z	4.23412	-3.79291	0.44121
μ [Debye]			1.17164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67930229	Eh
Final Single Point Energy	-867.70233413
CPCM Dielectric	-0.01846367	Eh
Nuclear Repulsion	1715.21100564	Eh
Dispersion correction	-0.023031838	Eh

Report data

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