tebufloquin_CONF9_water

Title:	tebufloquin_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400729
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_CONF9_water
F	-1.340352	3.385304	0.415991
O	1.720157	-1.616807	-0.674244
O	1.975223	-2.018526	1.510810
N	1.159778	2.433144	0.006660
C	-3.374671	-1.047265	-0.024532
C	-2.163954	-0.119145	-0.014374
C	-3.473050	-1.728947	-1.394443
C	-4.681186	-0.301650	0.239151
C	-3.198824	-2.112388	1.064466
C	-0.903761	-0.632904	-0.227110
C	0.232648	0.196267	-0.220256
C	-2.293188	1.268732	0.205084
C	0.109425	1.584559	-0.007438
C	-1.192479	2.073085	0.202861
C	1.553337	-0.272709	-0.418637
C	2.627477	0.567074	-0.404273
C	2.360168	1.956223	-0.183868
C	4.034830	0.097738	-0.592475
C	3.501726	2.919239	-0.162511
C	1.913639	-2.436392	0.386068
C	1.994804	-3.863474	-0.032540
H	-4.338466	-2.394004	-1.423899
H	-3.588258	-0.995737	-2.194644
H	-2.590174	-2.329741	-1.616430
H	-4.887588	0.453255	-0.521717
H	-5.511599	-1.009021	0.227715
H	-4.686743	0.188868	1.214249
H	-4.055699	-2.788936	1.072775
H	-2.305060	-2.716932	0.904927
H	-3.123035	-1.657873	2.053948
H	-0.782141	-1.693175	-0.406787
H	-3.260355	1.720948	0.376771
H	4.524026	0.646010	-1.398615
H	4.624482	0.268929	0.310009
H	4.099020	-0.960386	-0.832978
H	4.227817	2.654649	0.608734
H	4.039739	2.918165	-1.112537
H	3.147604	3.929111	0.029680
H	0.985363	-4.280877	-0.044794
H	2.583177	-4.431172	0.683730
H	2.414796	-3.977311	-1.029037

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	1.337613
O2	C15	1.378319
O2	C20	1.354037
O3	C20	1.201436
N4	C13	1.350384
N4	C17	1.305638
C5	C7	1.533305
C5	C9	1.533403
C5	C6	1.525564
C5	C8	1.527237
C6	C12	1.411051
C6	C10	1.377422
C7	H23	1.091417
C7	H22	1.091839
C7	H24	1.090734
C8	H27	1.091538
C8	H25	1.091514
C8	H26	1.090913
C9	H30	1.091514
C9	H28	1.091797
C9	H29	1.090752
C10	H31	1.082243
C10	C11	1.406768
C11	C13	1.409904
C11	C15	1.415455
C12	H32	1.081382
C12	C14	1.363286
C13	C14	1.406356
C15	C16	1.363532
C16	C17	1.431701
C16	C18	1.495439
C17	C19	1.493657
C18	H35	1.087009
C18	H33	1.090769
C18	H34	1.091546
C19	H36	1.091803
C19	H38	1.087282
C19	H37	1.091791
C20	C21	1.489424
C21	H39	1.092404
C21	H40	1.086971
C21	H41	1.087363

Solvation input


CPCM Dielectric	-0.03155045Eh
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	-965.03641646	Eh
Nuclear Repulsion	1724.81848551	Eh
Electronic Energy	-2689.85490197	Eh
One Electron Energy	-4741.00010414	Eh
Two Electron Energy	2051.14520217	Eh
Potential Energy	-1925.90895903	Eh
Kinetic Energy	960.87254257	Eh
Virial Ratio	2.00433343
Dispersion correction	-0.019562611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.01910	7.47267	0.45357
y	-18.70151	16.40512	-2.29639
z	-3.23225	1.96214	-1.27010
μ [Debye]			6.76915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.03641646	Eh
Final Single Point Energy	-965.05597907
CPCM Dielectric	-0.03155045	Eh
Nuclear Repulsion	1724.81848551	Eh
Dispersion correction	-0.019562611	Eh

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