tebufloquin_CONF6_water

Title:	tebufloquin_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400731
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20FNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
tebufloquin_CONF6_water
F	-1.323570	3.428679	0.226667
O	1.630128	-1.694115	-0.519596
O	2.052187	-1.969844	1.658879
N	1.162646	2.395200	-0.048550
C	-3.461772	-0.966096	-0.080824
C	-2.226097	-0.071089	-0.063055
C	-3.372086	-1.971517	1.072818
C	-3.512554	-1.722034	-1.414304
C	-4.757304	-0.171594	0.071918
C	-0.973357	-0.626913	-0.199471
C	0.183829	0.173989	-0.198190
C	-2.325168	1.329056	0.084508
C	0.091103	1.573893	-0.057800
C	-1.203696	2.104179	0.085393
C	1.496535	-0.334931	-0.338114
C	2.591653	0.478325	-0.340597
C	2.355487	1.880883	-0.183236
C	3.988000	-0.040047	-0.476140
C	3.519969	2.816599	-0.164313
C	1.905296	-2.450692	0.567352
C	1.966154	-3.901899	0.234123
H	-2.490877	-2.609305	0.992834
H	-3.331401	-1.464312	2.038325
H	-4.248690	-2.622403	1.074980
H	-3.568603	-1.032095	-2.258090
H	-2.636700	-2.355615	-1.558896
H	-4.393417	-2.366043	-1.450480
H	-4.800639	0.370992	1.017941
H	-4.899727	0.546288	-0.737935
H	-5.607039	-0.855335	0.051814
H	-0.871460	-1.697906	-0.316274
H	-3.285183	1.813753	0.197537
H	4.020511	-1.076397	-0.803686
H	4.555669	0.546474	-1.198293
H	4.519948	0.024459	0.475189
H	4.247818	2.530297	0.596976
H	4.047213	2.811303	-1.120606
H	3.190235	3.832786	0.037403
H	2.079635	-4.084921	-0.830708
H	1.041537	-4.375610	0.569214
H	2.786185	-4.368462	0.776296

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C14	1.337396
O2	C15	1.377739
O2	C20	1.352620
O3	C20	1.201758
N4	C13	1.350124
N4	C17	1.305960
C5	C7	1.532907
C5	C8	1.533685
C5	C6	1.525859
C5	C9	1.527405
C6	C12	1.411381
C6	C10	1.377283
C7	H23	1.091383
C7	H24	1.091830
C7	H22	1.090734
C8	H26	1.090620
C8	H25	1.091390
C8	H27	1.091776
C9	H30	1.090851
C9	H29	1.091559
C9	H28	1.091438
C10	H31	1.082152
C10	C11	1.407311
C11	C13	1.409978
C11	C15	1.414841
C12	H32	1.081358
C12	C14	1.363274
C13	C14	1.406489
C15	C16	1.364066
C16	C17	1.430981
C16	C18	1.495616
C17	C19	1.493968
C18	H35	1.091859
C18	H33	1.087366
C18	H34	1.089844
C19	H36	1.091464
C19	H38	1.087221
C19	H37	1.092021
C20	C21	1.490217
C21	H40	1.091606
C21	H41	1.088156
C21	H39	1.086389

Solvation input


CPCM Dielectric	-0.03103169Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.03614668	Eh
Nuclear Repulsion	1722.41602736	Eh
Electronic Energy	-2687.45217405	Eh
One Electron Energy	-4736.17263592	Eh
Two Electron Energy	2048.72046187	Eh
Potential Energy	-1925.91093447	Eh
Kinetic Energy	960.87478779	Eh
Virial Ratio	2.00433080
Dispersion correction	-0.019481337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.48245	7.83938	0.35694
y	-18.67625	16.29959	-2.37666
z	-2.64756	1.51789	-1.12968
μ [Debye]			6.74993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.03614668	Eh
Final Single Point Energy	-965.05562802
CPCM Dielectric	-0.03103169	Eh
Nuclear Repulsion	1722.41602736	Eh
Dispersion correction	-0.019481337	Eh

Report data

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