tebufloquin_CONF13_water

Title:	tebufloquin_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400734
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_CONF13_water
F	-1.318487	3.367501	0.533399
O	1.739940	-1.592385	-0.754745
O	1.729636	-2.139438	1.412673
N	1.176182	2.430105	0.063502
C	-3.376196	-1.029281	-0.001073
C	-2.142500	-0.132317	0.040199
C	-4.495424	-0.490705	0.893750
C	-3.044903	-2.448669	0.467952
C	-3.876406	-1.081789	-1.449888
C	-0.888090	-0.632678	-0.220460
C	0.248765	0.199944	-0.212413
C	-2.269556	1.253509	0.292267
C	0.128066	1.579959	0.043077
C	-1.172954	2.060385	0.288622
C	1.566953	-0.261559	-0.442232
C	2.641025	0.578654	-0.414347
C	2.374912	1.960645	-0.157610
C	4.045475	0.115498	-0.634072
C	3.514414	2.925831	-0.139228
C	1.796621	-2.481624	0.262747
C	1.973759	-3.875697	-0.232934
H	-4.164419	-0.366930	1.926751
H	-4.889783	0.465364	0.547903
H	-5.330407	-1.193120	0.896408
H	-2.632483	-2.449882	1.478770
H	-3.953460	-3.053241	0.478624
H	-2.335702	-2.956766	-0.186136
H	-4.137530	-0.087759	-1.817871
H	-3.118040	-1.496944	-2.115987
H	-4.767254	-1.709149	-1.523763
H	-0.766505	-1.682942	-0.443688
H	-3.234417	1.699168	0.492671
H	4.656295	0.300825	0.251202
H	4.107981	-0.945429	-0.861809
H	4.510725	0.658012	-1.458492
H	4.024176	2.952381	-1.104542
H	3.163717	3.928817	0.090747
H	4.263419	2.642220	0.602655
H	1.615279	-4.004734	-1.250981
H	1.462883	-4.571350	0.428449
H	3.037748	-4.120839	-0.213505

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	1.337777
O2	C15	1.377928
O2	C20	1.352497
O3	C20	1.201627
N4	C13	1.349708
N4	C17	1.306230
C5	C8	1.531144
C5	C9	1.533634
C5	C6	1.525862
C5	C7	1.530831
C6	C10	1.375445
C6	C12	1.414283
C7	H22	1.091776
C7	H23	1.090503
C7	H24	1.091142
C8	H25	1.091716
C8	H26	1.091374
C8	H27	1.090394
C9	H29	1.091403
C9	H30	1.092084
C9	H28	1.091647
C10	H31	1.080587
C10	C11	1.409171
C11	C13	1.408646
C11	C15	1.415423
C12	H32	1.081541
C12	C14	1.361469
C13	C14	1.408458
C15	C16	1.363952
C16	C17	1.430604
C16	C18	1.495083
C17	C19	1.493448
C18	H34	1.086893
C18	H35	1.091076
C18	H33	1.091401
C19	H38	1.091712
C19	H37	1.087133
C19	H36	1.091968
C20	C21	1.490140
C21	H41	1.092037
C21	H40	1.087361
C21	H39	1.087004

Solvation input


CPCM Dielectric	-0.03166383Eh
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	-965.03575710	Eh
Nuclear Repulsion	1725.48132164	Eh
Electronic Energy	-2690.51707874	Eh
One Electron Energy	-4742.42201875	Eh
Two Electron Energy	2051.90494001	Eh
Potential Energy	-1925.90581141	Eh
Kinetic Energy	960.87005431	Eh
Virial Ratio	2.00433534
Dispersion correction	-0.019622259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.84637	7.46684	0.62046
y	-18.23040	16.04246	-2.18794
z	-3.92977	2.53759	-1.39219
μ [Debye]			6.77772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.0357571	Eh
Final Single Point Energy	-965.05537936
CPCM Dielectric	-0.03166383	Eh
Nuclear Repulsion	1725.48132164	Eh
Dispersion correction	-0.019622259	Eh

Report data

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