naftifine_CONF95_octanol

Title:	naftifine_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436003
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_CONF95_octanol
N	-1.849875	-1.397434	-0.712462
C	-2.009861	-0.457179	0.387068
C	-2.290005	0.945543	-0.081175
C	-1.276444	1.725377	-0.713489
C	-1.585726	3.041768	-1.151724
C	-1.183715	-2.617878	-0.276191
C	-3.533292	1.494051	0.102963
C	-3.113715	-1.675652	-1.358358
C	0.043003	1.249153	-0.908262
C	-2.886668	3.558566	-0.945794
C	-3.838289	2.801895	-0.324827
C	-0.582775	3.820377	-1.776110
C	0.276366	-2.379933	-0.065703
C	0.995538	2.029277	-1.505599
C	0.680530	3.327699	-1.951488
C	0.898783	-2.512160	1.106276
C	2.314759	-2.247526	1.380638
C	3.158341	-1.600920	0.471280
C	2.846957	-2.630774	2.613777
C	4.484848	-1.357086	0.784658
C	4.176236	-2.387831	2.928195
C	5.002023	-1.750444	2.013885
H	-1.095223	-0.462966	0.985156
H	-2.817674	-0.773701	1.066626
H	-1.305185	-3.361853	-1.069256
H	-1.640405	-3.049145	0.629461
H	-4.304446	0.906163	0.587296
H	-3.857653	-2.133829	-0.687334
H	-2.962497	-2.351962	-2.201156
H	-3.550664	-0.758374	-1.754902
H	0.309098	0.255941	-0.575353
H	-3.111272	4.564390	-1.280382
H	-4.832000	3.198401	-0.160376
H	-0.832371	4.820518	-2.110513
H	0.824118	-2.068127	-0.950654
H	1.999549	1.645949	-1.637529
H	1.441392	3.933252	-2.426909
H	0.316067	-2.842642	1.962854
H	2.777295	-1.271705	-0.487531
H	2.208345	-3.125676	3.336272
H	5.118736	-0.850313	0.068014
H	4.565322	-2.694808	3.890679
H	6.038264	-1.553842	2.257157

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	1.455555
N1	C8	1.446333
N1	C6	1.457253
C2	C3	1.505112
C2	H24	1.102065
C2	H23	1.092843
C3	C7	1.371324
C3	C4	1.426628
C4	C5	1.421475
C4	C9	1.416215
C5	C12	1.414921
C5	C10	1.414898
C6	H26	1.102163
C6	H25	1.094169
C6	C13	1.494242
C7	C11	1.409427
C7	H27	1.083914
C8	H28	1.101655
C8	H29	1.091133
C8	H30	1.090674
C9	H31	1.080789
C9	C14	1.368476
C10	C11	1.365186
C10	H32	1.083549
C11	H33	1.082461
C12	C15	1.367270
C12	H34	1.083700
C13	H35	1.086459
C13	C16	1.333575
C14	H36	1.082767
C14	C15	1.408526
C15	H37	1.082419
C16	C17	1.466388
C16	H38	1.087429
C17	C18	1.398807
C17	C19	1.396691
C18	H39	1.083004
C18	C20	1.384659
C19	C21	1.387394
C19	H40	1.083860
C20	H41	1.082687
C20	C22	1.390395
C21	C22	1.387137
C21	H42	1.082589
C22	H43	1.082418

Solvation input


CPCM Dielectric	-0.01926901Eh
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	-867.68491051	Eh
Nuclear Repulsion	1631.72873418	Eh
Electronic Energy	-2499.41364469	Eh
One Electron Energy	-4413.73265968	Eh
Two Electron Energy	1914.31901499	Eh
Potential Energy	-1731.30402096	Eh
Kinetic Energy	863.61911045	Eh
Virial Ratio	2.00470786
Dispersion correction	-0.019450276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.45008	4.16259	-0.28749
y	-7.55280	7.23506	-0.31774
z	-0.40614	0.62264	0.21650
μ [Debye]			1.22028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68491051	Eh
Final Single Point Energy	-867.70436079
CPCM Dielectric	-0.01926901	Eh
Nuclear Repulsion	1631.72873418	Eh
Dispersion correction	-0.019450276	Eh

Report data

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