tebufloquin_CONF9_octanol

Title:	tebufloquin_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400736
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_octanol
F	-1.332101	3.386003	0.417345
O	1.724071	-1.616942	-0.675302
O	1.938405	-2.028764	1.510984
N	1.160996	2.428971	0.006120
C	-3.375896	-1.044941	-0.023604
C	-2.164059	-0.117033	-0.016316
C	-3.472012	-1.735630	-1.389492
C	-4.683486	-0.297580	0.232009
C	-3.203226	-2.102753	1.073532
C	-0.904879	-0.632547	-0.230320
C	0.233464	0.194006	-0.223639
C	-2.291447	1.270908	0.206408
C	0.111054	1.582185	-0.008606
C	-1.189651	2.073800	0.205286
C	1.554205	-0.276176	-0.421264
C	2.628320	0.564655	-0.406185
C	2.360996	1.953795	-0.184413
C	4.035191	0.093132	-0.594194
C	3.498761	2.922677	-0.158647
C	1.902751	-2.438664	0.385112
C	2.007589	-3.863998	-0.040329
H	-4.339266	-2.398783	-1.419530
H	-3.581369	-1.008308	-2.196233
H	-2.590989	-2.341429	-1.606313
H	-4.887830	0.455142	-0.531929
H	-5.515617	-1.003442	0.219267
H	-4.695275	0.195840	1.205846
H	-4.060645	-2.779068	1.088166
H	-2.310240	-2.710535	0.920411
H	-3.126012	-1.642306	2.060415
H	-0.784935	-1.692616	-0.412060
H	-3.257795	1.724279	0.380181
H	4.531833	0.648840	-1.391022
H	4.621879	0.247073	0.313676
H	4.096205	-0.962083	-0.849571
H	4.228827	2.659574	0.609783
H	4.034658	2.935550	-1.110181
H	3.134890	3.927859	0.042564
H	1.007144	-4.303248	-0.040147
H	2.615096	-4.421468	0.668637
H	2.419013	-3.970001	-1.041483

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	1.336839
O2	C15	1.375152
O2	C20	1.353378
O3	C20	1.198698
N4	C13	1.348941
N4	C17	1.304644
C5	C9	1.533782
C5	C7	1.533603
C5	C6	1.526308
C5	C8	1.527638
C6	C12	1.411458
C6	C10	1.377348
C7	H24	1.090965
C7	H23	1.091690
C7	H22	1.092156
C8	H26	1.091259
C8	H27	1.091770
C8	H25	1.091764
C9	H30	1.091747
C9	H28	1.092146
C9	H29	1.090994
C10	H31	1.082203
C10	C11	1.406790
C11	C13	1.410058
C11	C15	1.415798
C12	H32	1.081467
C12	C14	1.363302
C13	C14	1.406865
C15	C16	1.364165
C16	C17	1.431906
C16	C18	1.495649
C17	C19	1.494626
C18	H35	1.087391
C18	H33	1.091054
C18	H34	1.091846
C19	H36	1.092110
C19	H38	1.087786
C19	H37	1.092139
C20	C21	1.491163
C21	H40	1.087415
C21	H39	1.092626
C21	H41	1.087573

Solvation input


CPCM Dielectric	-0.02632948Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.04417182	Eh
Nuclear Repulsion	1724.88052797	Eh
Electronic Energy	-2689.92469979	Eh
One Electron Energy	-4741.03830231	Eh
Two Electron Energy	2051.11360252	Eh
Potential Energy	-1925.91788113	Eh
Kinetic Energy	960.87370931	Eh
Virial Ratio	2.00434028
Dispersion correction	-0.019569312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.98614	7.44403	0.45788
y	-18.67356	16.48765	-2.18590
z	-3.21826	2.03699	-1.18127
μ [Debye]			6.42187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.04417182	Eh
Final Single Point Energy	-965.06374113
CPCM Dielectric	-0.02632948	Eh
Nuclear Repulsion	1724.88052797	Eh
Dispersion correction	-0.019569312	Eh

Report data

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