naftifine_CONF74_octanol

Title:	naftifine_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436015
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_CONF74_octanol
N	-1.457229	-0.018218	1.239643
C	-0.807936	1.279466	1.131229
C	-0.752455	1.827373	-0.269379
C	-1.936327	2.154996	-0.994514
C	-1.818875	2.691542	-2.306327
C	-0.926757	-1.040476	0.346166
C	0.468295	2.049622	-0.854282
C	-1.485430	-0.451165	2.619138
C	-3.234625	1.988067	-0.453159
C	-0.535818	2.898979	-2.865542
C	0.584774	2.589219	-2.150564
C	-2.988196	3.023009	-3.029940
C	0.529026	-1.369329	0.512239
C	-4.347552	2.327519	-1.174795
C	-4.226843	2.845131	-2.479352
C	0.972924	-2.501847	1.060438
C	2.371778	-2.902254	1.247387
C	2.647478	-4.072758	1.958199
C	3.451536	-2.168427	0.744780
C	3.952599	-4.491051	2.175063
C	4.754323	-2.584405	0.961433
C	5.013109	-3.746010	1.680723
H	0.216890	1.263964	1.533264
H	-1.364015	1.973457	1.770658
H	-1.103936	-0.720384	-0.684706
H	-1.524706	-1.943605	0.493528
H	1.370514	1.810525	-0.303211
H	-2.015359	-1.401558	2.703843
H	-2.025690	0.280083	3.223974
H	-0.491785	-0.582562	3.071891
H	-3.349357	1.576522	0.539659
H	-0.457750	3.313244	-3.863728
H	1.567697	2.753177	-2.573297
H	-2.885135	3.426879	-4.030285
H	1.236702	-0.625458	0.158037
H	-5.330821	2.193606	-0.741766
H	-5.115519	3.104373	-3.040436
H	0.239275	-3.222289	1.414808
H	1.825870	-4.662492	2.348237
H	3.279108	-1.263200	0.176011
H	4.139626	-5.401308	2.730619
H	5.574793	-1.999816	0.564679
H	6.032937	-4.068501	1.847300

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	1.455101
N1	C8	1.446114
N1	C6	1.457640
C2	H24	1.095316
C2	C3	1.504986
C2	H23	1.100973
C3	C4	1.426433
C3	C7	1.371764
C4	C5	1.422157
C4	C9	1.416513
C5	C12	1.414496
C5	C10	1.414916
C6	H25	1.093869
C6	H26	1.093115
C6	C13	1.501675
C7	C11	1.408928
C7	H27	1.083903
C8	H30	1.099809
C8	H29	1.091985
C8	H28	1.091442
C9	C14	1.369158
C9	H31	1.080842
C10	C11	1.364870
C10	H32	1.083552
C11	H33	1.082462
C12	H34	1.083708
C12	C15	1.367126
C13	H35	1.086098
C13	C16	1.334228
C14	H36	1.082712
C14	C15	1.408674
C15	H37	1.082482
C16	C17	1.466993
C16	H38	1.087592
C17	C19	1.398926
C17	C18	1.396905
C18	C20	1.387566
C18	H39	1.083954
C19	H40	1.082897
C19	C21	1.384641
C20	H41	1.082677
C20	C22	1.387134
C21	C22	1.390566
C21	H42	1.082741
C22	H43	1.082496

Solvation input


CPCM Dielectric	-0.01856857Eh
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	-867.68287803	Eh
Nuclear Repulsion	1607.03887051	Eh
Electronic Energy	-2474.72174854	Eh
One Electron Energy	-4364.17056536	Eh
Two Electron Energy	1889.44881682	Eh
Potential Energy	-1731.29667470	Eh
Kinetic Energy	863.61379667	Eh
Virial Ratio	2.00471169
Dispersion correction	-0.019047764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15320	0.45601	0.30282
y	-3.91456	3.87110	-0.04346
z	6.95765	-6.76778	0.18987
μ [Debye]			0.91518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68287803	Eh
Final Single Point Energy	-867.70192579
CPCM Dielectric	-0.01856857	Eh
Nuclear Repulsion	1607.03887051	Eh
Dispersion correction	-0.019047764	Eh

Report data

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