tebufloquin_CONF6_octanol

Title:	tebufloquin_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400738
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_CONF6_octanol
F	-1.318956	3.430625	0.206877
O	1.623053	-1.697642	-0.505478
O	2.142910	-1.966640	1.652959
N	1.160695	2.389739	-0.053462
C	-3.467822	-0.962527	-0.083502
C	-2.230443	-0.068734	-0.072503
C	-3.372512	-1.967443	1.070599
C	-3.528613	-1.719507	-1.416180
C	-4.762194	-0.167231	0.077842
C	-0.978622	-0.627464	-0.205219
C	0.180613	0.170645	-0.202144
C	-2.327529	1.332482	0.069416
C	0.089019	1.571083	-0.066028
C	-1.204852	2.105864	0.071148
C	1.493692	-0.340650	-0.333279
C	2.589436	0.472995	-0.336861
C	2.353472	1.876173	-0.182031
C	3.984336	-0.050091	-0.472524
C	3.513668	2.818762	-0.156493
C	1.944002	-2.448295	0.573294
C	1.983473	-3.901732	0.239004
H	-2.495630	-2.610696	0.984071
H	-3.318252	-1.460443	2.035863
H	-4.251788	-2.615085	1.084250
H	-3.586504	-1.031478	-2.261794
H	-2.655801	-2.356530	-1.566298
H	-4.411403	-2.361681	-1.448995
H	-4.799841	0.376416	1.023838
H	-4.912520	0.550008	-0.731454
H	-5.613786	-0.849393	0.065189
H	-0.877160	-1.698887	-0.318531
H	-3.286798	1.819504	0.178824
H	4.013023	-1.068128	-0.855608
H	4.571474	0.565852	-1.153343
H	4.501008	-0.044055	0.489790
H	4.240449	2.538699	0.608530
H	4.045357	2.823289	-1.110644
H	3.171697	3.831260	0.046415
H	2.084534	-4.085563	-0.827283
H	1.055633	-4.364978	0.579890
H	2.801791	-4.380545	0.772543

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	1.336575
O2	C15	1.373977
O2	C20	1.352863
O3	C20	1.198846
N4	C13	1.348646
N4	C17	1.304989
C5	C7	1.533261
C5	C8	1.533866
C5	C6	1.526464
C5	C9	1.527719
C6	C10	1.377261
C6	C12	1.411727
C7	H23	1.091663
C7	H24	1.092132
C7	H22	1.090955
C8	H26	1.090933
C8	H25	1.091695
C8	H27	1.092146
C9	H30	1.091198
C9	H28	1.091732
C9	H29	1.091783
C10	H31	1.082165
C10	C11	1.407414
C11	C13	1.410015
C11	C15	1.415202
C12	C14	1.363278
C12	H32	1.081368
C13	C14	1.406737
C15	C16	1.364803
C16	C17	1.431279
C16	C18	1.495918
C17	C19	1.495052
C18	H35	1.092261
C18	H33	1.088106
C18	H34	1.089785
C19	H36	1.091745
C19	H38	1.087781
C19	H37	1.092299
C20	C21	1.491907
C21	H40	1.091644
C21	H41	1.087920
C21	H39	1.086727

Solvation input


CPCM Dielectric	-0.02566959Eh
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	-965.04401217	Eh
Nuclear Repulsion	1721.56856079	Eh
Electronic Energy	-2686.61257295	Eh
One Electron Energy	-4734.36988152	Eh
Two Electron Energy	2047.75730857	Eh
Potential Energy	-1925.92110529	Eh
Kinetic Energy	960.87709312	Eh
Virial Ratio	2.00433658
Dispersion correction	-0.019477711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.63645	7.92949	0.29304
y	-18.66261	16.38981	-2.27280
z	-2.55429	1.52306	-1.03123
μ [Debye]			6.38742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.04401217	Eh
Final Single Point Energy	-965.06348988
CPCM Dielectric	-0.02566959	Eh
Nuclear Repulsion	1721.56856079	Eh
Dispersion correction	-0.019477711	Eh

Report data

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