naftifine_CONF103_octanol

Title:	naftifine_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436070
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_CONF103_octanol
N	-1.207602	-0.214068	0.745351
C	-0.283111	0.506063	-0.114233
C	-0.970770	1.254287	-1.225339
C	-1.842576	2.351575	-0.958865
C	-2.454388	3.031105	-2.047627
C	-0.547150	-0.730759	1.937493
C	-0.744916	0.885095	-2.526726
C	-1.959284	-1.225182	0.032722
C	-2.117330	2.808176	0.353637
C	-2.187744	2.611453	-3.372082
C	-1.348883	1.560319	-3.605892
C	-3.316484	4.123043	-1.790589
C	0.478398	-1.800445	1.689476
C	-2.950950	3.871946	0.570643
C	-3.562645	4.535720	-0.510729
C	1.786850	-1.636568	1.891659
C	2.843959	-2.624887	1.649107
C	2.618149	-3.836853	0.988262
C	4.141810	-2.345960	2.083412
C	3.651233	-4.735043	0.781276
C	5.177741	-3.245500	1.876916
C	4.936883	-4.445569	1.224478
H	0.467679	-0.160016	-0.566627
H	0.274602	1.211638	0.510402
H	-1.324205	-1.124218	2.600618
H	-0.083140	0.109788	2.461443
H	-0.083935	0.051220	-2.732630
H	-1.337400	-1.961323	-0.497031
H	-2.614306	-0.762956	-0.706779
H	-2.596681	-1.768463	0.732314
H	-1.669650	2.304102	1.198439
H	-2.656953	3.137695	-4.194885
H	-1.141866	1.239750	-4.618783
H	-3.779897	4.629727	-2.628971
H	0.101759	-2.748391	1.315896
H	-3.146535	4.204949	1.582099
H	-4.224827	5.371511	-0.324723
H	2.131292	-0.682360	2.284332
H	1.629273	-4.082744	0.621956
H	4.340765	-1.409856	2.592330
H	3.454054	-5.666385	0.265406
H	6.174773	-3.006256	2.224427
H	5.742155	-5.149592	1.058396

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	1.447487
N1	C2	1.453326
N1	C6	1.457522
C2	H24	1.095011
C2	H23	1.100912
C2	C3	1.505746
C3	C7	1.371467
C3	C4	1.426568
C4	C5	1.421787
C4	C9	1.416558
C5	C10	1.414704
C5	C12	1.414781
C6	H26	1.093777
C6	C13	1.502494
C6	H25	1.094696
C7	H27	1.083808
C7	C11	1.409008
C8	H30	1.091264
C8	H28	1.099673
C8	H29	1.090673
C9	C14	1.368803
C9	H31	1.080832
C10	H32	1.083555
C10	C11	1.365005
C11	H33	1.082390
C12	C15	1.367091
C12	H34	1.083681
C13	C16	1.334084
C13	H35	1.086288
C14	C15	1.408592
C14	H36	1.082676
C15	H37	1.082419
C16	H38	1.087817
C16	C17	1.467340
C17	C19	1.396724
C17	C18	1.398774
C18	H39	1.082829
C18	C20	1.384504
C19	H40	1.083915
C19	C21	1.387431
C20	C22	1.390367
C20	H41	1.082774
C21	C22	1.387030
C21	H42	1.082624
C22	H43	1.082448

Solvation input


CPCM Dielectric	-0.01888826Eh
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	-867.68357508	Eh
Nuclear Repulsion	1584.60535559	Eh
Electronic Energy	-2452.28893067	Eh
One Electron Energy	-4319.37863995	Eh
Two Electron Energy	1867.08970927	Eh
Potential Energy	-1731.29932301	Eh
Kinetic Energy	863.61574792	Eh
Virial Ratio	2.00471023
Dispersion correction	-0.018392125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25578	0.45797	0.20219
y	-5.98890	5.63161	-0.35729
z	2.93349	-2.95747	-0.02398
μ [Debye]			1.04527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68357508	Eh
Final Single Point Energy	-867.70196721
CPCM Dielectric	-0.01888826	Eh
Nuclear Repulsion	1584.60535559	Eh
Dispersion correction	-0.018392125	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License