naftifine_CONF32_water

Title:	naftifine_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465666
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H22N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
naftifine_CONF32_water
N	1.824574	-1.023785	-0.190005
C	2.652697	-0.113902	0.669174
C	1.811765	0.786170	1.528230
C	1.660831	2.178196	1.259143
C	0.845651	2.953394	2.131075
C	0.921924	-0.280443	-1.133589
C	1.177913	0.230574	2.612573
C	2.693483	-1.991746	-0.900921
C	2.278698	2.837110	0.167203
C	0.203783	2.334296	3.227289
C	0.364115	0.998630	3.463541
C	0.684209	4.338032	1.889962
C	-0.073335	-1.199392	-1.763830
C	2.105901	4.178907	-0.037364
C	1.301420	4.941937	0.831045
C	-1.250219	-1.430033	-1.177302
C	-2.318074	-2.316164	-1.641928
C	-2.297725	-2.955990	-2.885076
C	-3.410128	-2.533868	-0.799057
C	-3.333970	-3.793584	-3.261542
C	-4.446908	-3.374783	-1.175218
C	-4.411054	-4.009651	-2.408212
H	3.326688	0.416813	0.001242
H	3.259212	-0.769007	1.292839
H	1.566373	0.205360	-1.865389
H	0.415686	0.485571	-0.550008
H	1.309184	-0.824986	2.823045
H	2.077780	-2.693131	-1.456478
H	3.288259	-2.534073	-0.171346
H	3.343220	-1.446079	-1.580300
H	2.901760	2.285543	-0.523170
H	-0.415058	2.938318	3.879581
H	-0.123764	0.526733	4.305591
H	0.061719	4.912731	2.564825
H	0.204459	-1.678529	-2.695174
H	2.590970	4.658633	-0.877074
H	1.174490	6.001912	0.655539
H	-1.457529	-0.919531	-0.239673
H	-1.471232	-2.801633	-3.567017
H	-3.441946	-2.039733	0.164609
H	-3.303668	-4.281771	-4.226848
H	-5.281603	-3.532190	-0.504832
H	-5.218017	-4.665552	-2.707224
H	1.217087	-1.563989	0.434003

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C6	1.502560
N1	C8	1.482347
N1	C2	1.500621
N1	H44	1.024815
C2	H24	1.089028
C2	C3	1.501757
C2	H23	1.087224
C3	C4	1.425807
C3	C7	1.373410
C4	C5	1.423276
C4	C9	1.417131
C5	C12	1.414716
C5	C10	1.413139
C6	H25	1.089427
C6	C13	1.494059
C6	H26	1.087944
C7	H27	1.084314
C7	C11	1.405818
C8	H29	1.086350
C8	H28	1.086128
C8	H30	1.086953
C9	C14	1.368256
C9	H31	1.081225
C10	C11	1.365842
C10	H32	1.083186
C11	H33	1.081555
C12	H34	1.083149
C12	C15	1.366366
C13	H35	1.083579
C13	C16	1.335015
C14	H36	1.081916
C14	C15	1.408382
C15	H37	1.081878
C16	H38	1.087538
C16	C17	1.463359
C17	C19	1.396570
C17	C18	1.398288
C18	H39	1.082571
C18	C20	1.384592
C19	H40	1.083436
C19	C21	1.386920
C20	C22	1.391031
C20	H41	1.082155
C21	C22	1.387306
C21	H42	1.082086
C22	H43	1.082037

Solvation input


CPCM Dielectric	-0.11134275Eh
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	-868.13931543	Eh
Nuclear Repulsion	1622.49091465	Eh
Electronic Energy	-2490.63023007	Eh
One Electron Energy	-4373.97571488	Eh
Two Electron Energy	1883.34548481	Eh
Potential Energy	-1732.11345298	Eh
Kinetic Energy	863.97413755	Eh
Virial Ratio	2.00482095

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.83853	-2.69485	3.14368
y	-6.84560	5.04266	-1.80294
z	-4.51664	4.19331	-0.32332
μ [Debye]			9.24805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-868.13931543	Eh
Dispersion correction	-0.0193039	Eh
Final Single Point Energy	-868.15861932	Eh
CPCM Dielectric	-0.11134275	Eh
Nuclear Repulsion	1622.49091465	Eh

Report data

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