naftifine_CONF195_water

Title:	naftifine_CONF195_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435967
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_CONF195_water
N	-1.557400	-1.165512	-0.069678
C	-1.099302	-0.451008	-1.256218
C	-1.968270	0.734797	-1.595513
C	-1.587731	2.080168	-1.311338
C	-2.464633	3.140005	-1.680859
C	-0.890550	-2.458316	0.067161
C	-3.175201	0.502969	-2.209401
C	-1.431042	-0.367537	1.133361
C	-0.368919	2.424934	-0.672226
C	-3.694487	2.845618	-2.310485
C	-4.043075	1.549890	-2.568459
C	-2.095423	4.480205	-1.412478
C	0.592788	-2.412464	0.295922
C	-0.040893	3.729765	-0.424302
C	-0.910335	4.773142	-0.799558
C	1.154375	-2.724179	1.465557
C	2.582476	-2.704805	1.798212
C	2.959678	-2.876876	3.132170
C	3.590931	-2.523148	0.845925
C	4.294384	-2.854095	3.509796
C	4.923774	-2.502854	1.221731
C	5.283301	-2.665859	2.555306
H	-1.144151	-1.150753	-2.093897
H	-0.048469	-0.147158	-1.180142
H	-1.097766	-3.033654	-0.839842
H	-1.364444	-2.993677	0.893784
H	-3.464521	-0.515686	-2.438688
H	-1.760311	-0.950317	1.994491
H	-2.076525	0.509138	1.075460
H	-0.411542	-0.017789	1.340017
H	0.321920	1.649972	-0.371726
H	-4.351624	3.661324	-2.586833
H	-4.983277	1.321963	-3.053889
H	-2.772979	5.273177	-1.705344
H	1.210015	-2.095126	-0.539539
H	0.895458	3.963277	0.065247
H	-0.636992	5.801003	-0.600202
H	0.499661	-3.019668	2.282084
H	2.193061	-3.026729	3.883267
H	3.338774	-2.402378	-0.200092
H	4.560689	-2.985868	4.550507
H	5.688881	-2.362577	0.469031
H	6.325931	-2.649981	2.844343

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	1.449149
N1	C6	1.461080
N1	C2	1.458851
C2	H23	1.092410
C2	C3	1.508761
C2	H24	1.096523
C3	C4	1.426741
C3	C7	1.373785
C4	C5	1.424345
C4	C9	1.418743
C5	C12	1.415797
C5	C10	1.412669
C6	H26	1.092928
C6	H25	1.093895
C6	C13	1.501574
C7	H27	1.083484
C7	C11	1.406475
C8	H29	1.090211
C8	H28	1.090686
C8	H30	1.097456
C9	C14	1.368083
C9	H31	1.080798
C10	C11	1.366373
C10	H32	1.083316
C11	H33	1.082392
C12	C15	1.365986
C12	H34	1.083355
C13	H35	1.086125
C13	C16	1.334388
C14	H36	1.082099
C14	C15	1.409036
C15	H37	1.082108
C16	C17	1.466461
C16	H38	1.087511
C17	C19	1.398868
C17	C18	1.396901
C18	C20	1.387285
C18	H39	1.083653
C19	C21	1.384959
C19	H40	1.082737
C20	H41	1.082295
C20	C22	1.387242
C21	H42	1.082416
C21	C22	1.390774
C22	H43	1.082068

Solvation input


CPCM Dielectric	-0.02309807Eh
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	-867.67094363	Eh
Nuclear Repulsion	1587.47956809	Eh
Electronic Energy	-2455.15051173	Eh
One Electron Energy	-4325.08489484	Eh
Two Electron Energy	1869.93438312	Eh
Potential Energy	-1731.29567292	Eh
Kinetic Energy	863.62472929	Eh
Virial Ratio	2.00468515
Dispersion correction	-0.018444191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.96082	-0.52412	0.43671
y	-4.79820	4.78479	-0.01341
z	3.53621	-3.51950	0.01671
μ [Debye]			1.11136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67094363	Eh
Final Single Point Energy	-867.68938783
CPCM Dielectric	-0.02309807	Eh
Nuclear Repulsion	1587.47956809	Eh
Dispersion correction	-0.018444191	Eh

Report data

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