naftifine_CONF105_octanol

Title:	naftifine_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436068
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_CONF105_octanol
N	-0.379679	0.476699	0.669700
C	-0.882133	-0.018156	-0.601124
C	-1.318454	1.087668	-1.526405
C	-2.441124	1.912034	-1.219029
C	-2.815561	2.940186	-2.126747
C	-0.280415	-0.565120	1.683351
C	-0.632111	1.306082	-2.693337
C	0.843511	1.235173	0.528035
C	-3.217269	1.739999	-0.046811
C	-2.074653	3.124395	-3.317701
C	-1.006808	2.320903	-3.596350
C	-3.929165	3.760525	-1.828356
C	0.746114	-1.627860	1.411815
C	-4.294686	2.543870	0.210901
C	-4.653908	3.569782	-0.684903
C	1.859385	-1.769432	2.133583
C	2.936563	-2.743605	1.928414
C	3.982406	-2.789154	2.853311
C	2.980838	-3.624676	0.842656
C	5.034645	-3.680940	2.705626
C	4.030925	-4.514792	0.693974
C	5.063826	-4.548827	1.624209
H	-1.731651	-0.676872	-0.394172
H	-0.140718	-0.632568	-1.134566
H	-1.268463	-1.026614	1.780683
H	-0.062599	-0.085643	2.641970
H	0.221987	0.681887	-2.929545
H	0.670400	2.122625	-0.082177
H	1.671105	0.674691	0.069261
H	1.179417	1.579217	1.507937
H	-2.955360	0.964860	0.659418
H	-2.370181	3.908675	-4.004589
H	-0.440330	2.458850	-4.508416
H	-4.200931	4.543951	-2.526057
H	0.552000	-2.285166	0.568737
H	-4.875709	2.393532	1.112035
H	-5.503817	4.203281	-0.465566
H	2.008881	-1.096897	2.975391
H	3.970179	-2.112996	3.700459
H	2.194154	-3.615138	0.098565
H	5.833143	-3.695219	3.436635
H	4.046716	-5.185394	-0.155937
H	5.884272	-5.244364	1.502756

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	1.456959
N1	C2	1.453387
N1	C8	1.446218
C2	H24	1.100799
C2	C3	1.506442
C2	H23	1.094722
C3	C7	1.371314
C3	C4	1.426341
C4	C9	1.416366
C4	C5	1.421707
C5	C12	1.414958
C5	C10	1.414655
C6	H25	1.094847
C6	H26	1.093752
C6	C13	1.502302
C7	C11	1.409146
C7	H27	1.083927
C8	H30	1.091516
C8	H29	1.099784
C8	H28	1.090824
C9	H31	1.080831
C9	C14	1.368741
C10	C11	1.365115
C10	H32	1.083627
C11	H33	1.082493
C12	C15	1.367158
C12	H34	1.083697
C13	H35	1.086514
C13	C16	1.334303
C14	C15	1.408546
C14	H36	1.082697
C15	H37	1.082486
C16	H38	1.087793
C16	C17	1.466772
C17	C18	1.396888
C17	C19	1.398970
C18	C20	1.387191
C18	H39	1.083974
C19	C21	1.384592
C19	H40	1.082882
C20	C22	1.386918
C20	H41	1.082671
C21	C22	1.390460
C21	H42	1.082730
C22	H43	1.082430

Solvation input


CPCM Dielectric	-0.01942955Eh
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	-867.68374617	Eh
Nuclear Repulsion	1574.26833830	Eh
Electronic Energy	-2441.95208446	Eh
One Electron Energy	-4298.68065327	Eh
Two Electron Energy	1856.72856880	Eh
Potential Energy	-1731.29706598	Eh
Kinetic Energy	863.61331981	Eh
Virial Ratio	2.00471325
Dispersion correction	-0.018270273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.48800	-4.23331	0.25469
y	-2.02061	1.72162	-0.29899
z	3.55289	-3.62002	-0.06713
μ [Debye]			1.01279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68374617	Eh
Final Single Point Energy	-867.70201644
CPCM Dielectric	-0.01942955	Eh
Nuclear Repulsion	1574.2683383	Eh
Dispersion correction	-0.018270273	Eh

Report data

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