tebufloquin_CONF10_octanol

Title:	tebufloquin_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400742
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_CONF10_octanol
F	-1.350398	3.380625	-0.421296
O	1.632180	-1.658820	0.638834
O	2.345461	-2.095808	-1.436318
N	1.137571	2.382165	-0.090681
C	-3.488439	-0.960535	0.092447
C	-2.220177	-0.118727	0.012854
C	-3.194375	-2.454839	-0.033872
C	-4.465914	-0.575436	-1.023712
C	-4.144491	-0.699191	1.454437
C	-0.966243	-0.654594	0.178614
C	0.185010	0.162859	0.158663
C	-2.333284	1.279959	-0.183536
C	0.078402	1.551178	-0.051462
C	-1.224041	2.064749	-0.223412
C	1.498243	-0.320913	0.360590
C	2.583684	0.509433	0.349266
C	2.334696	1.894107	0.097524
C	3.979330	0.021227	0.576724
C	3.481779	2.851575	0.042961
C	2.055398	-2.490014	-0.342483
C	2.067097	-3.904081	0.129836
H	-2.580277	-2.833860	0.784161
H	-4.130835	-3.014875	-0.011906
H	-2.692165	-2.693648	-0.973618
H	-5.345741	-1.220860	-0.985622
H	-4.823932	0.450930	-0.936438
H	-4.014730	-0.689392	-2.011129
H	-5.068167	-1.274115	1.551374
H	-3.483698	-0.990109	2.273424
H	-4.396418	0.354422	1.588543
H	-0.844846	-1.715769	0.340054
H	-3.301764	1.748027	-0.304104
H	4.008024	-0.965348	1.035323
H	4.536095	-0.033716	-0.361367
H	4.528566	0.695188	1.233973
H	3.131598	3.843384	-0.234461
H	3.984769	2.926823	1.009673
H	4.235215	2.535234	-0.680956
H	2.515064	-3.990810	1.118763
H	2.606272	-4.534062	-0.572061
H	1.040020	-4.267318	0.203762

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	1.336658
O2	C15	1.373082
O2	C20	1.353876
O3	C20	1.198336
N4	C13	1.346817
N4	C17	1.306419
C5	C7	1.528193
C5	C9	1.534184
C5	C6	1.524291
C5	C8	1.532831
C6	C10	1.373674
C6	C12	1.416928
C7	H24	1.091956
C7	H23	1.091366
C7	H22	1.090849
C8	H27	1.091579
C8	H26	1.090514
C8	H25	1.091842
C9	H29	1.091797
C9	H28	1.092297
C9	H30	1.091582
C10	H31	1.080228
C10	C11	1.412095
C11	C13	1.408172
C11	C15	1.413998
C12	C14	1.359377
C12	H32	1.082394
C13	C14	1.410560
C15	C16	1.366669
C16	C18	1.495965
C16	C17	1.429227
C17	C19	1.495166
C18	H35	1.089890
C18	H33	1.088332
C18	H34	1.092255
C19	H38	1.091693
C19	H36	1.087784
C19	H37	1.092334
C20	C21	1.490908
C21	H41	1.091922
C21	H40	1.086391
C21	H39	1.089116

Solvation input


CPCM Dielectric	-0.02542811Eh
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	-965.04491939	Eh
Nuclear Repulsion	1718.73302668	Eh
Electronic Energy	-2683.77794607	Eh
One Electron Energy	-4728.69028771	Eh
Two Electron Energy	2044.91234164	Eh
Potential Energy	-1925.91589080	Eh
Kinetic Energy	960.87097141	Eh
Virial Ratio	2.00434392
Dispersion correction	-0.019496436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.05874	8.25216	0.19342
y	-17.85029	15.70769	-2.14261
z	4.11802	-2.86826	1.24975
μ [Debye]			6.32395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.04491939	Eh
Final Single Point Energy	-965.06441583
CPCM Dielectric	-0.02542811	Eh
Nuclear Repulsion	1718.73302668	Eh
Dispersion correction	-0.019496436	Eh

Report data

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