naftifine_CONF186_octanol

Title:	naftifine_CONF186_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436044
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_CONF186_octanol
N	-1.385727	-0.934325	-0.079385
C	-2.005964	-0.658796	-1.365379
C	-2.535490	0.746766	-1.468137
C	-1.655551	1.869132	-1.432708
C	-2.199207	3.178708	-1.537961
C	-0.683806	-2.213550	-0.086161
C	-3.882943	0.959695	-1.606898
C	-2.339820	-0.853783	1.004783
C	-0.250669	1.735309	-1.308698
C	-3.597657	3.345762	-1.675117
C	-4.421636	2.257943	-1.712046
C	-1.332013	4.296396	-1.509653
C	0.423807	-2.243184	0.920502
C	0.563019	2.835943	-1.290262
C	0.019586	4.131856	-1.387902
C	1.696332	-2.467778	0.589289
C	2.855686	-2.494019	1.487144
C	2.811451	-2.051454	2.813057
C	4.074574	-2.962491	0.990741
C	3.944944	-2.084903	3.608691
C	5.209510	-2.999093	1.787518
C	5.149867	-2.558333	3.101499
H	-2.828066	-1.359980	-1.583682
H	-1.254260	-0.817985	-2.144207
H	-0.256643	-2.373734	-1.078335
H	-1.378735	-3.051822	0.090212
H	-4.553922	0.108890	-1.633276
H	-2.762157	0.148811	1.076259
H	-1.854228	-1.059012	1.958829
H	-3.175740	-1.562868	0.897207
H	0.186863	0.751671	-1.213846
H	-4.002273	4.348005	-1.752983
H	-5.491610	2.384792	-1.817857
H	-1.758592	5.289371	-1.589154
H	0.150831	-2.073600	1.958162
H	1.634052	2.711107	-1.195196
H	0.674729	4.993438	-1.367967
H	1.926998	-2.660228	-0.455917
H	1.890319	-1.661550	3.228471
H	4.131917	-3.302448	-0.036977
H	3.890681	-1.732211	4.630980
H	6.141592	-3.367341	1.377858
H	6.033800	-2.578752	3.725932

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	1.446444
N1	C2	1.454094
N1	C6	1.459163
C2	H24	1.094063
C2	H23	1.102346
C2	C3	1.505510
C3	C4	1.426623
C3	C7	1.371212
C4	C5	1.421840
C4	C9	1.416679
C5	C12	1.414939
C5	C10	1.415055
C6	H25	1.092033
C6	H26	1.103057
C6	C13	1.497015
C7	C11	1.409501
C7	H27	1.083872
C8	H28	1.090262
C8	H29	1.090010
C8	H30	1.101425
C9	H31	1.080729
C9	C14	1.368877
C10	H32	1.083637
C10	C11	1.365158
C11	H33	1.082650
C12	H34	1.083646
C12	C15	1.367010
C13	C16	1.333966
C13	H35	1.086284
C14	H36	1.082466
C14	C15	1.408632
C15	H37	1.082559
C16	H38	1.087520
C16	C17	1.466606
C17	C19	1.396986
C17	C18	1.398523
C18	C20	1.385265
C18	H39	1.083087
C19	H40	1.084003
C19	C21	1.387182
C20	H41	1.082779
C20	C22	1.390403
C21	H42	1.082684
C21	C22	1.387218
C22	H43	1.082438

Solvation input


CPCM Dielectric	-0.02003931Eh
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	-867.68259477	Eh
Nuclear Repulsion	1585.81834324	Eh
Electronic Energy	-2453.50093801	Eh
One Electron Energy	-4321.97027216	Eh
Two Electron Energy	1868.46933416	Eh
Potential Energy	-1731.29333917	Eh
Kinetic Energy	863.61074440	Eh
Virial Ratio	2.00471491
Dispersion correction	-0.017842252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.50229	2.16662	-0.33567
y	-6.53210	6.16032	-0.37177
z	2.81173	-2.85751	-0.04578
μ [Debye]			1.27846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68259477	Eh
Final Single Point Energy	-867.70043702
CPCM Dielectric	-0.02003931	Eh
Nuclear Repulsion	1585.81834324	Eh
Dispersion correction	-0.017842252	Eh

Report data

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