naftifine_CONF205_water

Title:	naftifine_CONF205_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435962
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_CONF205_water
N	-1.540058	-1.244802	-0.245388
C	-1.090161	-0.403694	-1.349906
C	-1.975454	0.795353	-1.580646
C	-1.631217	2.105072	-1.131014
C	-2.512274	3.187676	-1.413083
C	-0.805994	-2.507987	-0.209661
C	-3.154443	0.616812	-2.262325
C	-1.483634	-0.561851	1.032153
C	-0.444586	2.391909	-0.408872
C	-3.711130	2.949030	-2.121238
C	-4.026994	1.685977	-2.535168
C	-2.177121	4.493819	-0.982359
C	0.665634	-2.401726	0.068444
C	-0.149303	3.664501	-0.002971
C	-1.021475	4.731953	-0.293844
C	1.220726	-2.811880	1.210291
C	2.637108	-2.741767	1.583766
C	3.639672	-2.298300	0.714476
C	3.009048	-3.132374	2.872200
C	4.959995	-2.240097	1.128036
C	4.331540	-3.073936	3.287620
C	5.313786	-2.625555	2.416455
H	-1.114368	-1.017285	-2.253283
H	-0.046920	-0.086136	-1.235237
H	-0.955557	-3.004553	-1.172944
H	-1.269902	-3.144874	0.547641
H	-3.414814	-0.373418	-2.616907
H	-1.793852	-1.245952	1.822995
H	-2.179390	0.277326	1.044703
H	-0.490846	-0.177719	1.298409
H	0.248989	1.597946	-0.171487
H	-4.371058	3.781956	-2.331440
H	-4.943245	1.501796	-3.081006
H	-2.857311	5.305352	-1.211163
H	1.280732	-1.956957	-0.708123
H	0.763482	3.853447	0.546601
H	-0.774335	5.734275	0.030377
H	0.570687	-3.245863	1.966215
H	3.392982	-1.997277	-0.295912
H	2.247655	-3.483711	3.558712
H	5.720478	-1.893767	0.440087
H	4.593159	-3.379722	4.292300
H	6.346847	-2.578237	2.735037

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	C6	1.461425
N1	C2	1.459394
N1	C8	1.449730
C2	H23	1.092323
C2	C3	1.508210
C2	H24	1.096514
C3	C7	1.373528
C3	C4	1.426896
C4	C5	1.424028
C4	C9	1.418400
C5	C12	1.415578
C5	C10	1.412689
C6	H26	1.092860
C6	H25	1.094011
C6	C13	1.501440
C7	C11	1.406735
C7	H27	1.083548
C8	H29	1.090161
C8	H28	1.090716
C8	H30	1.097305
C9	C14	1.368005
C9	H31	1.080636
C10	C11	1.366167
C10	H32	1.083262
C11	H33	1.082302
C12	H34	1.083326
C12	C15	1.366118
C13	C16	1.334229
C13	H35	1.085920
C14	H36	1.082084
C14	C15	1.408810
C15	H37	1.082057
C16	C17	1.466471
C16	H38	1.087342
C17	C18	1.399094
C17	C19	1.396773
C18	C20	1.384800
C18	H39	1.082753
C19	C21	1.387434
C19	H40	1.083723
C20	H41	1.082383
C20	C22	1.390600
C21	H42	1.082281
C21	C22	1.387365
C22	H43	1.082104

Solvation input


CPCM Dielectric	-0.02322309Eh
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	-867.67088618	Eh
Nuclear Repulsion	1590.15781240	Eh
Electronic Energy	-2457.82869858	Eh
One Electron Energy	-4330.41944092	Eh
Two Electron Energy	1872.59074234	Eh
Potential Energy	-1731.30015135	Eh
Kinetic Energy	863.62926517	Eh
Virial Ratio	2.00467981
Dispersion correction	-0.018495473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.98667	-0.54991	0.43676
y	-5.12145	5.13973	0.01828
z	3.00175	-2.98198	0.01977
μ [Debye]			1.11226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67088618	Eh
Final Single Point Energy	-867.68938165
CPCM Dielectric	-0.02322309	Eh
Nuclear Repulsion	1590.1578124	Eh
Dispersion correction	-0.018495473	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License