naftifine_CONF189_octanol

Title:	naftifine_CONF189_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436043
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_CONF189_octanol
N	-1.428093	-1.133454	-0.348561
C	-2.557238	-0.285173	-0.012463
C	-2.712749	0.880815	-0.952521
C	-1.703089	1.884103	-1.057086
C	-1.902109	2.975604	-1.945782
C	-1.081111	-2.061728	0.721881
C	-3.851127	0.999339	-1.707257
C	-1.597774	-1.807627	-1.615249
C	-0.507166	1.848956	-0.297893
C	-3.095077	3.052257	-2.703009
C	-4.051439	2.085946	-2.582241
C	-0.906462	3.974817	-2.055245
C	0.400229	-2.268868	0.790806
C	0.434886	2.834525	-0.420631
C	0.238804	3.907542	-1.311704
C	1.112167	-2.058217	1.898883
C	2.563119	-2.199427	2.057641
C	3.101495	-2.211137	3.346744
C	3.442999	-2.299998	0.975405
C	4.467808	-2.332415	3.553389
C	4.807674	-2.418358	1.180781
C	5.328028	-2.436670	2.469894
H	-2.402703	0.095391	1.001546
H	-3.505982	-0.846049	0.011735
H	-1.598438	-3.026682	0.597482
H	-1.423214	-1.654948	1.675646
H	-4.619151	0.238395	-1.630302
H	-2.473949	-2.475625	-1.637129
H	-0.718117	-2.411064	-1.844665
H	-1.708264	-1.087644	-2.427195
H	-0.326563	1.024403	0.376896
H	-3.237686	3.889752	-3.375642
H	-4.965455	2.145375	-3.159056
H	-1.067603	4.798723	-2.740499
H	0.888170	-2.599409	-0.122229
H	1.341937	2.787202	0.168581
H	0.995463	4.676173	-1.403873
H	0.581305	-1.755744	2.798594
H	2.437472	-2.126185	4.199297
H	3.063969	-2.269113	-0.038666
H	4.859858	-2.340810	4.562531
H	5.472178	-2.488263	0.328848
H	6.395606	-2.523965	2.625969

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	1.444922
N1	C2	1.451727
N1	C6	1.458744
C2	H24	1.102399
C2	H23	1.094040
C2	C3	1.505796
C3	C7	1.370977
C3	C4	1.427212
C4	C5	1.421536
C4	C9	1.416983
C5	C12	1.414822
C5	C10	1.415076
C6	H26	1.091866
C6	H25	1.101925
C6	C13	1.497340
C7	H27	1.083891
C7	C11	1.409410
C8	H29	1.091130
C8	H30	1.090798
C8	H28	1.101990
C9	H31	1.080669
C9	C14	1.368895
C10	H32	1.083591
C10	C11	1.364907
C11	H33	1.082438
C12	H34	1.083679
C12	C15	1.367119
C13	H35	1.086728
C13	C16	1.333816
C14	H36	1.082660
C14	C15	1.408483
C15	H37	1.082507
C16	H38	1.087559
C16	C17	1.466426
C17	C18	1.397058
C17	C19	1.398406
C18	H39	1.083970
C18	C20	1.387163
C19	C21	1.385109
C19	H40	1.083032
C20	C22	1.387375
C20	H41	1.082655
C21	C22	1.390293
C21	H42	1.082701
C22	H43	1.082452

Solvation input


CPCM Dielectric	-0.01946193Eh
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	-867.68142612	Eh
Nuclear Repulsion	1594.53540520	Eh
Electronic Energy	-2462.21683132	Eh
One Electron Energy	-4339.42352366	Eh
Two Electron Energy	1877.20669234	Eh
Potential Energy	-1731.29542651	Eh
Kinetic Energy	863.61400038	Eh
Virial Ratio	2.00470977
Dispersion correction	-0.018077586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.97513	1.57704	-0.39809
y	-7.52682	7.18484	-0.34198
z	0.02957	0.00328	0.03285
μ [Debye]			1.33658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68142612	Eh
Final Single Point Energy	-867.69950371
CPCM Dielectric	-0.01946193	Eh
Nuclear Repulsion	1594.5354052	Eh
Dispersion correction	-0.018077586	Eh

Report data

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