naftifine_CONF174_octanol

Title:	naftifine_CONF174_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/255455
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H21N
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

43
naftifine_CONF174_octanol
N	-1.674454	-1.493023	-0.403573
C	-1.134385	-0.165778	-0.193543
C	-2.011388	0.935482	-0.744358
C	-1.477820	2.243970	-0.945578
C	-2.323159	3.269528	-1.453411
C	-1.196897	-2.453745	0.581790
C	-3.335681	0.710194	-1.019949
C	-1.492374	-1.943335	-1.768445
C	-0.132437	2.578169	-0.650922
C	-3.679126	2.983208	-1.733270
C	-4.172837	1.729846	-1.513703
C	-1.795839	4.564319	-1.667468
C	0.289353	-2.668263	0.606294
C	0.348182	3.842057	-0.864376
C	-0.488881	4.847687	-1.383683
C	1.054751	-2.340371	1.648560
C	2.507532	-2.493662	1.769092
C	3.118604	-2.142823	2.975309
C	3.320361	-2.967173	0.733848
C	4.490025	-2.259249	3.147188
C	4.689641	-3.082685	0.903912
C	5.282971	-2.729124	2.110753
H	-0.121314	-0.077659	-0.611282
H	-1.022230	-0.003007	0.883606
H	-1.697919	-3.405183	0.377794
H	-1.532733	-2.126994	1.569728
H	-3.747259	-0.277274	-0.859001
H	-1.943752	-2.927822	-1.899836
H	-0.440266	-2.009644	-2.080463
H	-1.989617	-1.263626	-2.461410
H	0.535669	1.831123	-0.244673
H	-4.315447	3.771064	-2.118100
H	-5.212172	1.508578	-1.720823
H	-2.450157	5.333450	-2.060450
H	0.732782	-3.104072	-0.284504
H	1.380356	4.070318	-0.631691
H	-0.095863	5.841806	-1.553280
H	0.569282	-1.911949	2.522742
H	2.507642	-1.772749	3.790543
H	2.885360	-3.247111	-0.217452
H	4.938439	-1.980096	4.092178
H	5.300187	-3.449914	0.088713
H	6.353935	-2.819117	2.238853

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	1.456704
N1	C8	1.448727
N1	C2	1.448229
C2	C3	1.511723
C2	H23	1.099356
C2	H24	1.095136
C3	C4	1.427349
C3	C7	1.371298
C4	C5	1.422765
C4	C9	1.417239
C5	C12	1.414345
C5	C10	1.413841
C6	C13	1.501851
C6	H25	1.094473
C6	H26	1.093423
C7	C11	1.408657
C7	H27	1.081847
C8	H29	1.099401
C8	H28	1.090972
C8	H30	1.090622
C9	C14	1.368930
C9	H31	1.081426
C10	C11	1.364872
C10	H32	1.083382
C11	H33	1.082624
C12	C15	1.367103
C12	H34	1.083573
C13	C16	1.334041
C13	H35	1.086315
C14	C15	1.407709
C14	H36	1.082418
C15	H37	1.082358
C16	C17	1.465810
C16	H38	1.087851
C17	C19	1.398797
C17	C18	1.396945
C18	C20	1.387045
C18	H39	1.083898
C19	C21	1.384627
C19	H40	1.082849
C20	C22	1.386991
C20	H41	1.082593
C21	C22	1.390507
C21	H42	1.082669
C22	H43	1.082346

Solvation input


CPCM Dielectric	-0.01863336Eh
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	-867.68254263	Eh
Nuclear Repulsion	1583.45595394	Eh
Electronic Energy	-2451.13849657	Eh
One Electron Energy	-4316.97487460	Eh
Two Electron Energy	1865.83637804	Eh
Potential Energy	-1731.30148013	Eh
Kinetic Energy	863.61893750	Eh
Virial Ratio	2.00470532
Dispersion correction	-0.017723287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.61843	-0.19607	0.42236
y	-7.56857	7.31022	-0.25835
z	-1.08219	1.06124	-0.02094
μ [Debye]			1.25959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68254263	Eh
CPCM Dielectric	-0.01863336	Eh
Nuclear Repulsion	1583.45595394	Eh
Dispersion correction	-0.017723287	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License