naftifine_CONF24_water

Title:	naftifine_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465662
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_CONF24_water
N	0.782236	-0.834873	0.897545
C	1.564317	0.080451	-0.001255
C	1.390086	1.525791	0.349943
C	2.061144	2.099426	1.470133
C	1.841636	3.472445	1.765632
C	-0.710842	-0.659627	0.802989
C	0.573159	2.307133	-0.427123
C	1.195164	-2.243838	0.693547
C	2.943112	1.369426	2.304517
C	0.986054	4.237523	0.939368
C	0.369199	3.669577	-0.138337
C	2.488158	4.058035	2.878518
C	-1.268709	-1.097808	-0.506005
C	3.557284	1.965219	3.373081
C	3.325287	3.321716	3.669771
C	-1.999996	-2.209291	-0.609730
C	-2.625518	-2.748243	-1.818097
C	-2.664402	-2.060416	-3.034964
C	-3.206999	-4.016286	-1.751995
C	-3.261798	-2.630374	-4.146301
C	-3.802668	-4.588550	-2.866096
C	-3.832145	-3.896722	-4.068197
H	1.233439	-0.117504	-1.019386
H	2.604261	-0.236945	0.066774
H	-0.913544	0.392945	0.998406
H	-1.126610	-1.240737	1.624635
H	0.073679	1.867620	-1.282158
H	2.241591	-2.339256	0.968989
H	1.061981	-2.515946	-0.349235
H	0.588951	-2.886926	1.325268
H	3.159094	0.327998	2.101924
H	0.831350	5.283364	1.175006
H	-0.280298	4.257882	-0.772292
H	2.307886	5.104299	3.093171
H	-1.076497	-0.466729	-1.367057
H	4.229225	1.388314	3.994579
H	3.814268	3.777126	4.520534
H	-2.154003	-2.802808	0.287578
H	-2.233164	-1.070734	-3.117531
H	-3.187279	-4.560283	-0.815096
H	-3.285760	-2.083579	-5.079905
H	-4.244461	-5.573765	-2.793817
H	-4.298208	-4.337390	-4.939763
H	1.019724	-0.600425	1.864756

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	H44	1.023163
N1	C8	1.482332
N1	C2	1.502435
N1	C6	1.506298
C2	H23	1.088695
C2	H24	1.089427
C2	C3	1.497566
C3	C4	1.426254
C3	C7	1.371749
C4	C5	1.421508
C4	C9	1.416674
C5	C12	1.414009
C5	C10	1.414241
C6	H25	1.089580
C6	H26	1.088877
C6	C13	1.488853
C7	C11	1.407569
C7	H27	1.083391
C8	H30	1.086337
C8	H29	1.085898
C8	H28	1.086270
C9	H31	1.082712
C9	C14	1.368943
C10	H32	1.083163
C10	C11	1.365475
C11	H33	1.081595
C12	H34	1.083163
C12	C15	1.367125
C13	H35	1.084720
C13	C16	1.334516
C14	H36	1.081935
C14	C15	1.407811
C15	H37	1.081803
C16	C17	1.463522
C16	H38	1.086804
C17	C18	1.398350
C17	C19	1.396575
C18	H39	1.082707
C18	C20	1.384487
C19	H40	1.083560
C19	C21	1.386913
C20	H41	1.082209
C20	C22	1.391055
C21	H42	1.082152
C21	C22	1.387279
C22	H43	1.082142

Solvation input


CPCM Dielectric	-0.11135362Eh
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	-868.14085579	Eh
Nuclear Repulsion	1609.76879744	Eh
Electronic Energy	-2477.90965323	Eh
One Electron Energy	-4348.36594236	Eh
Two Electron Energy	1870.45628914	Eh
Potential Energy	-1732.11725951	Eh
Kinetic Energy	863.97640372	Eh
Virial Ratio	2.00482010

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.46388	0.84246	1.30634
y	-8.15245	6.65048	-1.50196
z	0.48883	0.99038	1.47921
μ [Debye]			6.30371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-868.14085579	Eh
Dispersion correction	-0.01958216	Eh
Final Single Point Energy	-868.16043795	Eh
CPCM Dielectric	-0.11135362	Eh
Nuclear Repulsion	1609.76879744	Eh

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