tebufloquin_CONF12_octanol

Title:	tebufloquin_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400741
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_CONF12_octanol
F	-1.318941	3.350248	0.574225
O	1.657155	-1.654490	-0.691607
O	2.143747	-2.094633	1.446970
N	1.157320	2.372666	0.115354
C	-3.467169	-0.973188	-0.021452
C	-2.202421	-0.123053	-0.017705
C	-3.930345	-1.150610	1.430460
C	-3.230553	-2.353176	-0.634128
C	-4.574946	-0.280962	-0.824843
C	-0.955067	-0.647646	-0.253293
C	0.199311	0.164498	-0.203215
C	-2.306434	1.258601	0.279750
C	0.097471	1.543133	0.065998
C	-1.198741	2.045703	0.306762
C	1.512789	-0.317816	-0.408209
C	2.600236	0.507961	-0.365394
C	2.352894	1.888850	-0.092442
C	3.998534	0.016897	-0.568467
C	3.500840	2.844365	-0.027360
C	1.955341	-2.491549	0.332033
C	1.992709	-3.907214	-0.133056
H	-4.844820	-1.746670	1.470408
H	-3.172978	-1.662080	2.027414
H	-4.141405	-0.193008	1.910110
H	-2.868920	-2.286697	-1.662183
H	-2.518091	-2.950153	-0.062673
H	-4.168350	-2.910675	-0.653401
H	-5.461387	-0.916958	-0.861134
H	-4.883088	0.667525	-0.384740
H	-4.264589	-0.086863	-1.853197
H	-0.841049	-1.697044	-0.482865
H	-3.267704	1.710646	0.487990
H	4.551230	0.671694	-1.242386
H	4.546305	-0.004272	0.376265
H	4.034111	-0.984560	-0.992259
H	3.149384	3.837012	0.245453
H	4.244866	2.527377	0.706244
H	4.015849	2.916659	-0.987834
H	2.386603	-4.552682	0.646797
H	2.600335	-4.009834	-1.031809
H	0.983090	-4.237712	-0.384052

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	1.337095
O2	C15	1.373992
O2	C20	1.355515
O3	C20	1.198384
N4	C13	1.346789
N4	C17	1.306390
C5	C7	1.534294
C5	C8	1.528308
C5	C6	1.523920
C5	C9	1.533553
C6	C10	1.373532
C6	C12	1.417133
C7	H22	1.092313
C7	H23	1.091586
C7	H24	1.091610
C8	H26	1.091121
C8	H25	1.091831
C8	H27	1.091164
C9	H30	1.091562
C9	H29	1.090078
C9	H28	1.091598
C10	H31	1.080250
C10	C11	1.412329
C11	C13	1.408361
C11	C15	1.414169
C12	H32	1.082473
C12	C14	1.359133
C13	C14	1.410925
C15	C16	1.366119
C16	C18	1.495868
C16	C17	1.429173
C17	C19	1.495000
C18	H33	1.090137
C18	H35	1.088017
C18	H34	1.092254
C19	H37	1.091893
C19	H36	1.087794
C19	H38	1.092232
C20	C21	1.490574
C21	H39	1.086256
C21	H40	1.089723
C21	H41	1.091585

Solvation input


CPCM Dielectric	-0.02569504Eh
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	-965.04518888	Eh
Nuclear Repulsion	1721.45983729	Eh
Electronic Energy	-2686.50502617	Eh
One Electron Energy	-4734.18887028	Eh
Two Electron Energy	2047.68384411	Eh
Potential Energy	-1925.91146554	Eh
Kinetic Energy	960.86627666	Eh
Virial Ratio	2.00434911
Dispersion correction	-0.019547888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.90265	8.17970	0.27704
y	-17.89463	15.74567	-2.14896
z	-3.58796	2.36983	-1.21813
μ [Debye]			6.31810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.04518888	Eh
Final Single Point Energy	-965.06473677
CPCM Dielectric	-0.02569504	Eh
Nuclear Repulsion	1721.45983729	Eh
Dispersion correction	-0.019547888	Eh

Report data

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