tebufloquin_CONF5_octanol

Title:	tebufloquin_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400739
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_CONF5_octanol
F	-1.341564	3.388675	0.167981
O	1.704722	-1.687538	-0.521460
O	2.013934	-1.961422	1.677018
N	1.155097	2.390408	-0.088341
C	-3.449397	-0.983034	-0.053174
C	-2.183829	-0.135518	-0.079917
C	-3.151941	-2.471360	-0.222788
C	-4.380434	-0.543835	-1.190242
C	-4.156816	-0.781053	1.292824
C	-0.927605	-0.670336	-0.222784
C	0.219467	0.154377	-0.227392
C	-2.307307	1.269929	0.055240
C	0.101771	1.551475	-0.097137
C	-1.205478	2.065049	0.042118
C	1.540262	-0.333693	-0.353273
C	2.621822	0.501781	-0.351353
C	2.359363	1.898918	-0.208523
C	4.028190	0.005924	-0.467745
C	3.501475	2.862963	-0.182909
C	1.937659	-2.439991	0.581152
C	2.073326	-3.880054	0.220817
H	-2.670390	-2.689923	-1.177835
H	-2.515790	-2.859425	0.574934
H	-4.085223	-3.035885	-0.194514
H	-4.686170	0.499151	-1.096558
H	-3.903144	-0.664965	-2.164400
H	-5.289425	-1.148890	-1.188825
H	-4.456071	0.256098	1.451039
H	-5.061686	-1.390494	1.339923
H	-3.515036	-1.073473	2.125906
H	-0.801951	-1.737158	-0.336854
H	-3.280057	1.731380	0.170756
H	4.558339	0.110653	0.481407
H	4.081107	-1.040341	-0.760192
H	4.586982	0.577651	-1.209349
H	4.057558	2.848996	-1.122822
H	3.137383	3.874215	-0.016878
H	4.213105	2.616728	0.607719
H	2.310061	-4.470064	1.101518
H	2.856690	-4.015900	-0.525489
H	1.142714	-4.246941	-0.214784

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	1.336543
O2	C15	1.374129
O2	C20	1.355064
O3	C20	1.198236
N4	C13	1.346619
N4	C17	1.306240
C5	C9	1.533932
C5	C7	1.527208
C5	C6	1.523372
C5	C8	1.533835
C6	C10	1.372785
C6	C12	1.417320
C7	H22	1.091685
C7	H24	1.091102
C7	H23	1.091624
C8	H26	1.091541
C8	H25	1.090904
C8	H27	1.091952
C9	H30	1.091520
C9	H29	1.091983
C9	H28	1.090994
C10	H31	1.080236
C10	C11	1.412780
C11	C13	1.408084
C11	C15	1.413704
C12	C14	1.358829
C12	H32	1.082831
C13	C14	1.411400
C15	C16	1.366672
C16	C17	1.428733
C16	C18	1.495758
C17	C19	1.494811
C18	H33	1.092207
C18	H34	1.087656
C18	H35	1.090457
C19	H38	1.091852
C19	H37	1.087548
C19	H36	1.092181
C20	C21	1.490647
C21	H41	1.091051
C21	H39	1.086181
C21	H40	1.090452

Solvation input


CPCM Dielectric	-0.02589556Eh
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	-965.04594377	Eh
Nuclear Repulsion	1721.82248084	Eh
Electronic Energy	-2686.86842461	Eh
One Electron Energy	-4734.93045940	Eh
Two Electron Energy	2048.06203479	Eh
Potential Energy	-1925.91818913	Eh
Kinetic Energy	960.87224536	Eh
Virial Ratio	2.00434366
Dispersion correction	-0.019519137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.45279	7.87169	0.41890
y	-18.07922	15.86457	-2.21465
z	-2.20259	1.16270	-1.03990
μ [Debye]			6.30936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.04594377	Eh
Final Single Point Energy	-965.0654629
CPCM Dielectric	-0.02589556	Eh
Nuclear Repulsion	1721.82248084	Eh
Dispersion correction	-0.019519137	Eh

Report data

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