naftifine_CONF2_octanol

Title:	naftifine_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436041
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_CONF2_octanol
N	-3.088424	-0.770236	0.680125
C	-3.064048	-0.280869	-0.691586
C	-1.712767	0.170216	-1.174739
C	-1.024892	1.256443	-0.559634
C	0.279779	1.594658	-1.010349
C	-2.170018	-1.873417	0.928226
C	-1.119543	-0.486257	-2.221659
C	-4.446122	-1.117030	1.042912
C	-1.583987	2.012307	0.499412
C	0.861874	0.866225	-2.073216
C	0.169195	-0.144961	-2.675231
C	0.980490	2.651856	-0.383196
C	-0.761293	-1.411276	1.128814
C	-0.886239	3.037163	1.079946
C	0.413247	3.358200	0.640645
C	0.302726	-1.958444	0.542613
C	1.688193	-1.493519	0.645523
C	2.659739	-2.092012	-0.160646
C	2.079819	-0.427663	1.462660
C	3.968538	-1.635139	-0.168417
C	3.385889	0.029884	1.454598
C	4.338150	-0.567793	0.637135
H	-3.770875	0.553248	-0.752606
H	-3.436603	-1.046915	-1.391304
H	-2.214145	-2.646823	0.144159
H	-2.500196	-2.358899	1.852499
H	-1.640048	-1.311207	-2.693615
H	-5.098962	-0.251934	0.913256
H	-4.494293	-1.409508	2.092684
H	-4.867640	-1.940269	0.445558
H	-2.572052	1.770369	0.863896
H	1.861953	1.123109	-2.401900
H	0.610916	-0.698328	-3.494064
H	1.978814	2.892100	-0.728875
H	-0.648240	-0.570977	1.806982
H	-1.333228	3.603557	1.887109
H	0.957746	4.165054	1.114134
H	0.144878	-2.786460	-0.143542
H	2.378430	-2.918535	-0.802788
H	1.358454	0.063939	2.103253
H	4.699067	-2.110646	-0.810806
H	3.662683	0.863469	2.087756
H	5.356739	-0.201915	0.628484

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	1.456720
N1	C8	1.447489
N1	C2	1.456594
C2	C3	1.504285
C2	H23	1.095025
C2	H24	1.102374
C3	C4	1.425277
C3	C7	1.370734
C4	C9	1.416155
C4	C5	1.421161
C5	C12	1.414915
C5	C10	1.413908
C6	H26	1.094984
C6	C13	1.496100
C6	H25	1.102209
C7	H27	1.083610
C7	C11	1.408210
C8	H29	1.090819
C8	H30	1.101014
C8	H28	1.091514
C9	H31	1.080581
C9	C14	1.369015
C10	C11	1.365549
C10	H32	1.083596
C11	H33	1.082506
C12	C15	1.367091
C12	H34	1.083449
C13	H35	1.085723
C13	C16	1.332352
C14	H36	1.082642
C14	C15	1.408799
C15	H37	1.082444
C16	H38	1.086892
C16	C17	1.465013
C17	C19	1.398976
C17	C18	1.397141
C18	C20	1.386271
C18	H39	1.083800
C19	C21	1.383919
C19	H40	1.082774
C20	H41	1.082794
C20	C22	1.387355
C21	H42	1.082759
C21	C22	1.390059
C22	H43	1.082342

Solvation input


CPCM Dielectric	-0.01884988Eh
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	-867.68028729	Eh
Nuclear Repulsion	1754.82993526	Eh
Electronic Energy	-2622.51022255	Eh
One Electron Energy	-4660.67631472	Eh
Two Electron Energy	2038.16609216	Eh
Potential Energy	-1731.32362093	Eh
Kinetic Energy	863.64333364	Eh
Virial Ratio	2.00467433
Dispersion correction	-0.024711191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.95446	8.45453	-0.49993
y	-5.02481	4.72070	-0.30411
z	2.58445	-2.72981	-0.14535
μ [Debye]			1.53255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68028729	Eh
Final Single Point Energy	-867.70499849
CPCM Dielectric	-0.01884988	Eh
Nuclear Repulsion	1754.82993526	Eh
Dispersion correction	-0.024711191	Eh

Report data

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