naftifine_CONF42_octanol

Title:	naftifine_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436029
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_CONF42_octanol
N	-2.883058	-1.612486	-0.036507
C	-2.683296	-0.215385	0.321174
C	-2.080439	0.598232	-0.798232
C	-0.928549	1.420059	-0.616907
C	-0.402626	2.127721	-1.736149
C	-1.663558	-2.290328	-0.461293
C	-2.668044	0.539354	-2.038630
C	-3.569799	-2.310374	1.029198
C	-0.260210	1.567378	0.626120
C	-1.040457	2.027103	-2.992008
C	-2.156808	1.252528	-3.137098
C	0.759154	2.922184	-1.579562
C	-0.495852	-2.172165	0.475467
C	0.856990	2.346481	0.747464
C	1.380282	3.029756	-0.367885
C	0.664689	-1.631874	0.099373
C	1.858848	-1.407171	0.917207
C	2.896918	-0.642797	0.378076
C	2.003853	-1.888626	2.221963
C	4.034445	-0.353271	1.116695
C	3.140409	-1.601560	2.960047
C	4.160243	-0.830147	2.413595
H	-2.094200	-0.118717	1.240648
H	-3.666588	0.201403	0.561317
H	-1.367991	-1.911728	-1.443211
H	-1.918920	-3.344560	-0.606920
H	-3.542883	-0.083979	-2.178367
H	-4.534442	-1.836020	1.220862
H	-3.024649	-2.332472	1.984302
H	-3.765481	-3.342575	0.734469
H	-0.628979	1.058087	1.504763
H	-0.632875	2.573731	-3.834218
H	-2.650768	1.179157	-4.097541
H	1.149159	3.446584	-2.444040
H	-0.637842	-2.524299	1.493801
H	1.347426	2.433631	1.708583
H	2.269729	3.637121	-0.259989
H	0.746545	-1.275903	-0.925035
H	2.802684	-0.261246	-0.632168
H	1.225941	-2.495209	2.669071
H	4.821559	0.247133	0.678337
H	3.233217	-1.982922	3.969173
H	5.045009	-0.605274	2.995264

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	1.455930
N1	C6	1.458456
N1	C8	1.447200
C2	H23	1.096272
C2	C3	1.509463
C2	H24	1.094643
C3	C7	1.373803
C3	C4	1.426579
C4	C5	1.424810
C4	C9	1.418977
C5	C12	1.416130
C5	C10	1.412138
C6	C13	1.501672
C6	H26	1.094451
C6	H25	1.093097
C7	C11	1.405920
C7	H27	1.083242
C8	H30	1.091144
C8	H29	1.099955
C8	H28	1.091917
C9	C14	1.367429
C9	H31	1.080454
C10	C11	1.366476
C10	H32	1.083625
C11	H33	1.082511
C12	H34	1.083707
C12	C15	1.365845
C13	C16	1.334248
C13	H35	1.086814
C14	H36	1.082531
C14	C15	1.408795
C15	H37	1.082428
C16	C17	1.464705
C16	H38	1.087579
C17	C18	1.397326
C17	C19	1.398290
C18	C20	1.386849
C18	H39	1.083999
C19	C21	1.385256
C19	H40	1.083049
C20	H41	1.082678
C20	C22	1.387511
C21	C22	1.390593
C21	H42	1.082768
C22	H43	1.082459

Solvation input


CPCM Dielectric	-0.01825690Eh
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	-867.67959027	Eh
Nuclear Repulsion	1708.26733973	Eh
Electronic Energy	-2575.94693000	Eh
One Electron Energy	-4567.00146319	Eh
Two Electron Energy	1991.05453319	Eh
Potential Energy	-1731.29660449	Eh
Kinetic Energy	863.61701422	Eh
Virial Ratio	2.00470414
Dispersion correction	-0.022764042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.44327	5.49162	0.04836
y	-6.88570	6.75092	-0.13478
z	4.15284	-3.72175	0.43110
μ [Debye]			1.15463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67959027	Eh
Final Single Point Energy	-867.70235431
CPCM Dielectric	-0.0182569	Eh
Nuclear Repulsion	1708.26733973	Eh
Dispersion correction	-0.022764042	Eh

Report data

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