naftifine_CONF47_octanol

Title:	naftifine_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436028
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_CONF47_octanol
N	-2.868693	-1.539700	0.062245
C	-2.215066	-0.998120	-1.119668
C	-2.025469	0.498271	-1.045899
C	-0.766954	1.130164	-1.273710
C	-0.672187	2.546220	-1.144774
C	-2.145747	-1.278785	1.301300
C	-3.115913	1.277353	-0.743156
C	-3.177361	-2.941423	-0.122392
C	0.414325	0.421867	-1.616177
C	-1.822531	3.300028	-0.824431
C	-3.023255	2.675771	-0.635660
C	0.577153	3.185267	-1.334732
C	-0.708552	-1.712733	1.317066
C	1.605881	1.067867	-1.797809
C	1.694500	2.466103	-1.650858
C	0.295336	-0.858083	1.522306
C	1.731877	-1.147192	1.523178
C	2.258354	-2.441158	1.457701
C	2.626231	-0.074575	1.568389
C	3.627497	-2.648535	1.426343
C	3.997493	-0.281210	1.537006
C	4.504885	-1.570414	1.463430
H	-2.857116	-1.223490	-1.977019
H	-1.266850	-1.508707	-1.324734
H	-2.693729	-1.784227	2.102761
H	-2.197166	-0.210072	1.525756
H	-4.072789	0.800386	-0.569431
H	-3.836576	-3.065210	-0.983909
H	-3.705910	-3.324309	0.752079
H	-2.300493	-3.583694	-0.290453
H	0.389080	-0.651475	-1.736258
H	-1.738084	4.376597	-0.734798
H	-3.907758	3.251992	-0.395896
H	0.630972	4.262188	-1.226561
H	-0.507303	-2.764625	1.132091
H	2.490647	0.498113	-2.051764
H	2.644655	2.964507	-1.793910
H	0.044563	0.187957	1.682277
H	1.596891	-3.298433	1.433811
H	2.238231	0.936214	1.621374
H	4.014049	-3.658621	1.375312
H	4.669455	0.567108	1.569227
H	5.574220	-1.736693	1.439379

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	1.455148
N1	C6	1.458076
N1	C8	1.447133
C2	C3	1.510157
C2	H23	1.094564
C2	H24	1.096296
C3	C7	1.373932
C3	C4	1.426551
C4	C5	1.425068
C4	C9	1.419292
C5	C10	1.412139
C5	C12	1.416092
C6	C13	1.501362
C6	H25	1.094576
C6	H26	1.093239
C7	C11	1.405601
C7	H27	1.083185
C8	H28	1.091833
C8	H30	1.099843
C8	H29	1.091176
C9	C14	1.367520
C9	H31	1.080333
C10	H32	1.083589
C10	C11	1.366407
C11	H33	1.082526
C12	H34	1.083677
C12	C15	1.365869
C13	H35	1.086827
C13	C16	1.334294
C14	C15	1.408727
C14	H36	1.082554
C15	H37	1.082435
C16	C17	1.465345
C16	H38	1.087510
C17	C19	1.397290
C17	C18	1.398504
C18	C20	1.385114
C18	H39	1.083063
C19	H40	1.083995
C19	C21	1.387099
C20	H41	1.082728
C20	C22	1.390514
C21	C22	1.387410
C21	H42	1.082689
C22	H43	1.082453

Solvation input


CPCM Dielectric	-0.01816540Eh
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	-867.68028477	Eh
Nuclear Repulsion	1698.58511924	Eh
Electronic Energy	-2566.26540401	Eh
One Electron Energy	-4547.60436586	Eh
Two Electron Energy	1981.33896184	Eh
Potential Energy	-1731.29453042	Eh
Kinetic Energy	863.61424565	Eh
Virial Ratio	2.00470817
Dispersion correction	-0.022303278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.43896	4.62701	0.18804
y	-8.47540	8.06821	-0.40720
z	1.44560	-1.49061	-0.04501
μ [Debye]			1.14577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68028477	Eh
Final Single Point Energy	-867.70258805
CPCM Dielectric	-0.0181654	Eh
Nuclear Repulsion	1698.58511924	Eh
Dispersion correction	-0.022303278	Eh

Report data

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