naftifine_CONF16_octanol

Title:	naftifine_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436056
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_CONF16_octanol
N	-3.126629	-1.535844	0.003589
C	-2.988068	-0.098043	-0.183200
C	-1.817225	0.498070	0.566402
C	-0.841581	1.335304	-0.051041
C	0.237202	1.834108	0.734410
C	-2.139040	-2.290118	-0.757589
C	-1.704324	0.225619	1.907545
C	-4.465186	-1.964961	-0.346251
C	-0.863049	1.676167	-1.427037
C	0.313284	1.514475	2.108427
C	-0.645061	0.729279	2.683470
C	1.233274	2.636002	0.128204
C	-0.750452	-2.080931	-0.251808
C	0.109970	2.461919	-1.983531
C	1.173144	2.949859	-1.200259
C	0.261001	-1.648500	-1.004226
C	1.606945	-1.317345	-0.530010
C	2.464664	-0.613038	-1.377486
C	2.055406	-1.612392	0.761836
C	3.718443	-0.200462	-0.949222
C	3.305541	-1.201178	1.190073
C	4.143750	-0.489253	0.338721
H	-3.898821	0.370660	0.199611
H	-2.956653	0.154828	-1.250955
H	-2.185285	-2.056232	-1.834776
H	-2.395482	-3.350085	-0.657487
H	-2.441132	-0.412030	2.380047
H	-4.729972	-1.780017	-1.398941
H	-5.199651	-1.449189	0.273930
H	-4.573714	-3.034903	-0.162542
H	-1.661801	1.320027	-2.062203
H	1.140505	1.899373	2.693282
H	-0.591765	0.483147	3.736512
H	2.049142	3.001349	0.740814
H	-0.604308	-2.283559	0.804396
H	0.063409	2.707813	-3.036683
H	1.939715	3.565496	-1.653111
H	0.071057	-1.429531	-2.051874
H	2.136816	-0.371745	-2.382011
H	1.422802	-2.163380	1.446397
H	4.361328	0.351244	-1.623371
H	3.630130	-1.437215	2.195725
H	5.119688	-0.167087	0.678183

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	1.448539
N1	C6	1.457276
N1	C2	1.456489
C2	H23	1.093480
C2	H24	1.097739
C2	C3	1.512656
C3	C7	1.373186
C3	C4	1.426211
C4	C9	1.417749
C4	C5	1.424609
C5	C10	1.412755
C5	C12	1.415160
C6	C13	1.492565
C6	H26	1.095131
C6	H25	1.103256
C7	H27	1.082931
C7	C11	1.406333
C8	H28	1.101123
C8	H29	1.090910
C8	H30	1.091010
C9	H31	1.080868
C9	C14	1.368889
C10	H32	1.083742
C10	C11	1.365882
C11	H33	1.082737
C12	C15	1.366359
C12	H34	1.083702
C13	H35	1.085349
C13	C16	1.332729
C14	H36	1.082479
C14	C15	1.407814
C15	H37	1.082458
C16	C17	1.464961
C16	H38	1.087011
C17	C18	1.396405
C17	C19	1.398941
C18	C20	1.387657
C18	H39	1.083871
C19	C21	1.383951
C19	H40	1.082774
C20	H41	1.082662
C20	C22	1.386753
C21	C22	1.390767
C21	H42	1.082778
C22	H43	1.082349

Solvation input


CPCM Dielectric	-0.01997654Eh
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	-867.67897277	Eh
Nuclear Repulsion	1762.39049804	Eh
Electronic Energy	-2630.06947081	Eh
One Electron Energy	-4675.86570220	Eh
Two Electron Energy	2045.79623139	Eh
Potential Energy	-1731.31233471	Eh
Kinetic Energy	863.63336194	Eh
Virial Ratio	2.00468441
Dispersion correction	-0.025154388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.73085	8.29983	-0.43103
y	-5.74910	5.73071	-0.01839
z	-2.87461	2.50839	-0.36622
μ [Debye]			1.43840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67897277	Eh
Final Single Point Energy	-867.70412716
CPCM Dielectric	-0.01997654	Eh
Nuclear Repulsion	1762.39049804	Eh
Dispersion correction	-0.025154388	Eh

Report data

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