tebufloquin_CONF1_octanol

Title:	tebufloquin_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400743
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_CONF1_octanol
F	-1.334742	3.378455	0.432323
O	1.628606	-1.679326	-0.614975
O	2.332082	-2.063854	1.472955
N	1.143582	2.368788	0.076608
C	-3.505669	-0.936792	-0.061223
C	-2.225503	-0.113043	-0.024598
C	-4.247587	-0.777484	1.271456
C	-3.231491	-2.422250	-0.284759
C	-4.396185	-0.431599	-1.204122
C	-0.976808	-0.657503	-0.196362
C	0.180413	0.153648	-0.170383
C	-2.329295	1.284280	0.190255
C	0.081436	1.543096	0.040076
C	-1.217315	2.063385	0.223167
C	1.492461	-0.335736	-0.360650
C	2.582295	0.489622	-0.353004
C	2.339307	1.875944	-0.110663
C	3.976151	-0.009070	-0.569976
C	3.488434	2.831368	-0.059968
C	2.058690	-2.483197	0.383315
C	2.107814	-3.911424	-0.045876
H	-3.640045	-1.126762	2.108639
H	-4.524930	0.258621	1.471618
H	-5.169784	-1.362464	1.263157
H	-2.730777	-2.612269	-1.236174
H	-2.621218	-2.854019	0.510932
H	-4.175043	-2.970238	-0.301788
H	-5.324957	-1.004762	-1.241650
H	-4.668236	0.618437	-1.085668
H	-3.901392	-0.539518	-2.171382
H	-0.861362	-1.718795	-0.362990
H	-3.295727	1.752510	0.330400
H	4.520265	-0.082467	0.374193
H	4.000693	-0.989860	-1.041449
H	4.539899	0.667450	-1.211609
H	3.994196	2.900407	-1.025658
H	3.138402	3.825311	0.210556
H	4.239085	2.518775	0.668483
H	2.167154	-4.023704	-1.125393
H	1.200645	-4.411391	0.299661
H	2.954537	-4.409524	0.421746

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	1.336766
O2	C15	1.374209
O2	C20	1.351948
O3	C20	1.199128
N4	C13	1.345829
N4	C17	1.306799
C5	C7	1.533576
C5	C8	1.526999
C5	C6	1.522737
C5	C9	1.534424
C6	C10	1.373018
C6	C12	1.417549
C7	H22	1.091777
C7	H24	1.092116
C7	H23	1.091099
C8	H25	1.091793
C8	H27	1.091270
C8	H26	1.091779
C9	H30	1.091814
C9	H29	1.091155
C9	H28	1.092036
C10	H31	1.080478
C10	C11	1.413436
C11	C13	1.408778
C11	C15	1.413212
C12	H32	1.082992
C12	C14	1.358156
C13	C14	1.411020
C15	C16	1.367118
C16	C18	1.496197
C16	C17	1.428167
C17	C19	1.495292
C18	H35	1.089580
C18	H34	1.088503
C18	H33	1.092201
C19	H38	1.091711
C19	H37	1.087947
C19	H36	1.092300
C20	C21	1.492130
C21	H40	1.091933
C21	H39	1.086961
C21	H41	1.087986

Solvation input


CPCM Dielectric	-0.02535729Eh
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	-965.04537348	Eh
Nuclear Repulsion	1718.56652167	Eh
Electronic Energy	-2683.61189515	Eh
One Electron Energy	-4728.37799420	Eh
Two Electron Energy	2044.76609905	Eh
Potential Energy	-1925.91538130	Eh
Kinetic Energy	960.87000782	Eh
Virial Ratio	2.00434540
Dispersion correction	-0.019394038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.09754	8.30267	0.20513
y	-17.75768	15.60138	-2.15631
z	-3.57394	2.39608	-1.17786
μ [Debye]			6.26702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.04537348	Eh
Final Single Point Energy	-965.06476752
CPCM Dielectric	-0.02535729	Eh
Nuclear Repulsion	1718.56652167	Eh
Dispersion correction	-0.019394038	Eh

Report data

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