tebufloquin_CONF8_octanol

Title:	tebufloquin_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400737
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_CONF8_octanol
F	-1.323024	3.410469	0.435837
O	1.606366	-1.666637	-0.614622
O	2.212531	-2.066224	1.501812
N	1.152075	2.389186	0.067364
C	-3.476259	-0.961396	-0.070039
C	-2.238009	-0.069117	-0.026451
C	-3.552885	-1.650310	-1.438196
C	-4.768168	-0.174930	0.145274
C	-3.368614	-2.023224	1.030938
C	-0.988042	-0.618755	-0.206824
C	0.171139	0.179336	-0.179852
C	-2.333008	1.322257	0.193960
C	0.080984	1.570446	0.032916
C	-1.210650	2.095463	0.222069
C	1.482007	-0.322509	-0.363822
C	2.576379	0.492872	-0.346763
C	2.342246	1.885436	-0.114117
C	3.968542	-0.018582	-0.542251
C	3.501386	2.828582	-0.069183
C	1.976396	-2.480988	0.402647
C	2.061736	-3.896513	-0.057418
H	-3.619339	-0.920936	-2.247801
H	-2.683322	-2.280513	-1.630230
H	-4.437380	-2.288715	-1.492782
H	-4.795396	0.320067	1.117966
H	-4.926850	0.582611	-0.624853
H	-5.620249	-0.855609	0.107346
H	-4.247386	-2.671769	1.021100
H	-2.492035	-2.659896	0.902728
H	-3.304814	-1.565341	2.019948
H	-0.887800	-1.682591	-0.378109
H	-3.290619	1.801714	0.344250
H	4.538809	0.634072	-1.202985
H	4.507798	-0.062532	0.406658
H	3.990409	-1.014818	-0.979972
H	3.162261	3.829946	0.186911
H	4.244795	2.515882	0.666672
H	4.012733	2.878390	-1.033130
H	2.918781	-4.011754	-0.724274
H	1.172299	-4.183729	-0.617686
H	2.188746	-4.563859	0.790477

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	1.336999
O2	C15	1.372970
O2	C20	1.354594
O3	C20	1.198312
N4	C13	1.348613
N4	C17	1.305070
C5	C9	1.533368
C5	C7	1.533730
C5	C6	1.526868
C5	C8	1.527716
C6	C12	1.411923
C6	C10	1.377336
C7	H23	1.090950
C7	H22	1.091725
C7	H24	1.092187
C8	H27	1.091240
C8	H26	1.091853
C8	H25	1.091739
C9	H30	1.091727
C9	H28	1.092221
C9	H29	1.090954
C10	H31	1.082189
C10	C11	1.407614
C11	C13	1.410172
C11	C15	1.415651
C12	H32	1.081427
C12	C14	1.363204
C13	C14	1.407032
C15	C16	1.364840
C16	C18	1.495967
C16	C17	1.431145
C17	C19	1.495041
C18	H33	1.089831
C18	H35	1.088377
C18	H34	1.092317
C19	H37	1.091751
C19	H36	1.087805
C19	H38	1.092314
C20	C21	1.490857
C21	H41	1.086466
C21	H39	1.092018
C21	H40	1.089721

Solvation input


CPCM Dielectric	-0.02569887Eh
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	-965.04435142	Eh
Nuclear Repulsion	1720.54633120	Eh
Electronic Energy	-2685.59068262	Eh
One Electron Energy	-4732.32750275	Eh
Two Electron Energy	2046.73682013	Eh
Potential Energy	-1925.91293098	Eh
Kinetic Energy	960.86857956	Eh
Virial Ratio	2.00434583
Dispersion correction	-0.019481513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.51024	7.83140	0.32116
y	-18.40497	16.20468	-2.20028
z	-3.75757	2.54179	-1.21578
μ [Debye]			6.44159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.04435142	Eh
Final Single Point Energy	-965.06383293
CPCM Dielectric	-0.02569887	Eh
Nuclear Repulsion	1720.5463312	Eh
Dispersion correction	-0.019481513	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License