naftifine_CONF28_water

Title:	naftifine_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465664
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_CONF28_water
N	1.458861	-1.104243	0.729893
C	1.552872	0.079203	-0.193154
C	1.042130	1.336951	0.440452
C	1.805201	2.021710	1.432591
C	1.248309	3.177739	2.043382
C	0.046553	-1.549191	0.994749
C	-0.181447	1.829410	0.064883
C	2.328463	-2.212710	0.261375
C	3.097651	1.608416	1.839134
C	-0.022692	3.642089	1.631926
C	-0.717479	2.990389	0.654035
C	1.976409	3.853517	3.049670
C	-0.607309	-2.184897	-0.182255
C	3.781693	2.287959	2.810869
C	3.213982	3.416465	3.432028
C	-1.656377	-1.631679	-0.793566
C	-2.426052	-2.209516	-1.897906
C	-2.339273	-3.555996	-2.263875
C	-3.294395	-1.380792	-2.611453
C	-3.091495	-4.049584	-3.316774
C	-4.043401	-1.873937	-3.669619
C	-3.944778	-3.211324	-4.025729
H	0.984034	-0.173493	-1.086785
H	2.599425	0.161381	-0.485024
H	-0.504505	-0.676543	1.340902
H	0.119193	-2.251988	1.825474
H	-0.751746	1.314342	-0.697902
H	2.065550	-2.479193	-0.758204
H	2.196659	-3.067121	0.919514
H	3.360997	-1.877609	0.297704
H	3.574846	0.754881	1.374487
H	-0.432279	4.527646	2.102231
H	-1.684463	3.353189	0.332952
H	1.535416	4.728003	3.512024
H	-0.230003	-3.153969	-0.490241
H	4.769781	1.956907	3.101780
H	3.763770	3.938275	4.203775
H	-1.993320	-0.654791	-0.458461
H	-1.694592	-4.231319	-1.715815
H	-3.378968	-0.336808	-2.334180
H	-3.019274	-5.096500	-3.580989
H	-4.707584	-1.213949	-4.212080
H	-4.533668	-3.602261	-4.845037
H	1.827171	-0.821360	1.642292

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	1.504241
N1	H44	1.023790
N1	C2	1.503795
N1	C8	1.484728
C2	H23	1.089040
C2	H24	1.089594
C2	C3	1.498080
C3	C4	1.426714
C3	C7	1.371389
C4	C9	1.416515
C4	C5	1.421125
C5	C12	1.414009
C5	C10	1.414341
C6	H26	1.090552
C6	C13	1.488958
C6	H25	1.088578
C7	H27	1.082764
C7	C11	1.407943
C8	H30	1.086158
C8	H28	1.086130
C8	H29	1.086525
C9	H31	1.082651
C9	C14	1.368927
C10	H32	1.083125
C10	C11	1.365179
C11	H33	1.081562
C12	H34	1.083038
C12	C15	1.367040
C13	C16	1.334277
C13	H35	1.084581
C14	H36	1.081916
C14	C15	1.407714
C15	H37	1.081733
C16	C17	1.464876
C16	H38	1.086341
C17	C19	1.396407
C17	C18	1.398024
C18	H39	1.082610
C18	C20	1.384942
C19	H40	1.083483
C19	C21	1.387053
C20	C22	1.390464
C20	H41	1.082155
C21	C22	1.387496
C21	H42	1.082122
C22	H43	1.082076

Solvation input


CPCM Dielectric	-0.11079429Eh
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	-868.14067922	Eh
Nuclear Repulsion	1628.91935861	Eh
Electronic Energy	-2497.06003783	Eh
One Electron Energy	-4386.64147794	Eh
Two Electron Energy	1889.58144011	Eh
Potential Energy	-1732.11238877	Eh
Kinetic Energy	863.97170955	Eh
Virial Ratio	2.00482535

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.81226	-1.37291	2.43934
y	-8.65837	6.73217	-1.92620
z	-0.48057	1.66519	1.18462
μ [Debye]			8.45466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-868.14067922	Eh
Dispersion correction	-0.02007254	Eh
Final Single Point Energy	-868.16075176	Eh
CPCM Dielectric	-0.11079429	Eh
Nuclear Repulsion	1628.91935861	Eh

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