naftifine_CONF139_water

Title:	naftifine_CONF139_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435983
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_CONF139_water
N	-1.788054	-0.719011	1.132594
C	-1.063216	0.547899	1.223037
C	-0.894034	1.328571	-0.064517
C	-1.818278	2.329952	-0.492101
C	-1.618587	2.966877	-1.750314
C	-1.111042	-1.733922	0.340339
C	0.187869	1.047674	-0.864509
C	-3.158210	-0.562504	0.689360
C	-2.926355	2.747619	0.287191
C	-0.502058	2.619733	-2.543653
C	0.390941	1.686245	-2.101610
C	-2.535262	3.950515	-2.191083
C	0.206283	-2.140909	0.914537
C	-3.790986	3.708978	-0.160606
C	-3.602213	4.313655	-1.418426
C	1.307963	-2.317239	0.183440
C	2.616646	-2.769479	0.663251
C	3.620841	-3.036103	-0.270347
C	2.916603	-2.938058	2.019218
C	4.878964	-3.461785	0.130884
C	4.172210	-3.360941	2.420526
C	5.160863	-3.626219	1.479130
H	-0.069648	0.329910	1.619945
H	-1.556721	1.156064	1.982239
H	-0.991142	-1.454577	-0.717383
H	-1.763048	-2.613857	0.343730
H	0.913773	0.315909	-0.531918
H	-3.688600	0.128802	1.342961
H	-3.670983	-1.523150	0.751286
H	-3.263879	-0.202689	-0.342433
H	-3.096573	2.311171	1.260833
H	-0.362314	3.113491	-3.497556
H	1.257039	1.430744	-2.697949
H	-2.371526	4.416415	-3.155455
H	0.215903	-2.342978	1.981079
H	-4.626139	4.009729	0.458382
H	-4.296952	5.067698	-1.764108
H	1.255097	-2.118289	-0.883974
H	3.410446	-2.908861	-1.325770
H	2.166991	-2.731685	2.772490
H	5.639857	-3.662916	-0.611995
H	4.383118	-3.481631	3.475248
H	6.141791	-3.954361	1.796752

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	1.462406
N1	C8	1.448544
N1	C6	1.454668
C2	C3	1.515212
C2	H24	1.090779
C2	H23	1.091894
C3	C4	1.428222
C3	C7	1.374556
C4	C9	1.417595
C4	C5	1.424307
C5	C10	1.412987
C5	C12	1.414961
C6	H26	1.095175
C6	H25	1.100539
C6	C13	1.493548
C7	H27	1.083067
C7	C11	1.406922
C8	H29	1.090693
C8	H30	1.097829
C8	H28	1.089225
C9	H31	1.080481
C9	C14	1.368327
C10	C11	1.365375
C10	H32	1.083170
C11	H33	1.082140
C12	H34	1.083460
C12	C15	1.366475
C13	H35	1.085558
C13	C16	1.333902
C14	H36	1.082164
C14	C15	1.408325
C15	H37	1.082007
C16	H38	1.087083
C16	C17	1.465398
C17	C18	1.396818
C17	C19	1.398942
C18	C20	1.387467
C18	H39	1.083686
C19	H40	1.082556
C19	C21	1.384351
C20	C22	1.387182
C20	H41	1.082257
C21	C22	1.390695
C21	H42	1.082352
C22	H43	1.082026

Solvation input


CPCM Dielectric	-0.02126135Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-867.67132821	Eh
Nuclear Repulsion	1612.31235431	Eh
Electronic Energy	-2479.98368252	Eh
One Electron Energy	-4374.67388904	Eh
Two Electron Energy	1894.69020653	Eh
Potential Energy	-1731.30908400	Eh
Kinetic Energy	863.63775580	Eh
Virial Ratio	2.00467044
Dispersion correction	-0.019457539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.10202	3.95330	-0.14872
y	-4.48217	4.54562	0.06345
z	2.11991	-2.39794	-0.27803
μ [Debye]			0.81751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67132821	Eh
Final Single Point Energy	-867.69078575
CPCM Dielectric	-0.02126135	Eh
Nuclear Repulsion	1612.31235431	Eh
Dispersion correction	-0.019457539	Eh

Report data

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