Broflanilide_CONF62_gas

Title:	Broflanilide_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348461
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C25H14BrF11N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
Broflanilide_CONF62_gas
C	0.521374	-6.620244	-0.668125
C	0.092096	-7.895118	-1.006818
C	-0.733416	-8.599047	-0.142192
C	-1.133376	-8.027732	1.054930
C	-0.736778	-6.735290	1.380380
C	0.103940	-6.038909	0.517707
H	1.182451	-6.075996	-1.329050
H	0.409215	-8.343561	-1.939003
H	-1.059280	-9.598848	-0.396287
H	-1.756798	-8.583397	1.743114
H	0.458449	-5.050582	0.778600
C	-1.169202	-6.174649	2.695167
O	-1.162720	-6.844661	3.702906
N	-1.549274	-4.852953	2.718090
C	-2.034057	-4.193734	1.570335
C	-1.454293	-2.997460	1.164633
C	-3.091261	-4.691007	0.822024
C	-1.890313	-2.276824	0.062420
C	-3.532796	-4.014965	-0.304134
H	-3.558231	-5.619037	1.124761
C	-2.941770	-2.822762	-0.674817
H	-4.349136	-4.416560	-0.887685
H	-3.286454	-2.287124	-1.547924
F	-0.408436	-2.565223	1.889806
C	-1.333244	-0.974645	-0.431360
O	-1.612102	-0.553006	-1.526816
N	-0.525013	-0.278621	0.423295
H	-0.383404	-0.606162	1.363311
C	-0.025747	0.990022	0.090428
C	-0.535217	2.136958	0.700237
C	1.011508	1.139471	-0.824799
C	0.006068	3.384149	0.437448
C	1.536931	2.388984	-1.116562
C	1.050250	3.516114	-0.468348
H	-0.394154	4.253908	0.933962
H	2.336889	2.452816	-1.837826
Br	1.761612	-0.365753	-1.642970
C	-1.696058	2.003176	1.650530
F	-2.105037	3.184785	2.110113
F	-2.742444	1.419933	1.067087
F	-1.370379	1.259907	2.719623
C	1.631492	4.896036	-0.719944
F	1.039151	5.803699	0.119811
C	3.135819	4.958445	-0.359557
F	3.609830	6.192873	-0.449748
F	3.870489	4.180271	-1.152259
F	3.296298	4.545019	0.892398
C	1.301052	5.396985	-2.145086
F	1.667675	6.659528	-2.317899
F	1.906356	4.658467	-3.071919
F	-0.009190	5.318296	-2.341578
C	-1.867734	-4.275433	4.016691
H	-1.979563	-3.199374	3.917125
H	-2.795193	-4.683036	4.422819
H	-1.067897	-4.476747	4.724872

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C6	1.385063
C1	H7	1.081689
C1	C2	1.387190
C2	H8	1.081959
C2	C3	1.387287
C3	C4	1.385449
C3	H9	1.081829
C4	C5	1.390544
C4	H10	1.082135
C5	C12	1.493310
C5	C6	1.391387
C6	H11	1.081911
C12	O13	1.210164
C12	N14	1.375449
N14	C52	1.456472
N14	C15	1.409584
C15	C16	1.389889
C15	C17	1.387418
C16	C18	1.387193
C16	F24	1.344069
C17	H20	1.082105
C17	C19	1.385719
C18	C25	1.499938
C18	C21	1.395395
C19	C21	1.381327
C19	H22	1.080843
C21	H23	1.080755
C25	O26	1.206468
C25	N27	1.366793
N27	C29	1.403397
N27	H28	1.005468
C29	C30	1.395310
C29	C31	1.391357
C30	C32	1.384750
C30	C38	1.506156
C31	C33	1.386534
C31	Br37	1.870230
C32	C34	1.388595
C32	H35	1.078510
C33	H36	1.078994
C33	C34	1.388331
C34	C42	1.518331
C38	F40	1.332480
C38	F41	1.342191
C38	F39	1.332171
C42	C48	1.546341
C42	C44	1.548152
C42	F43	1.371098
C44	F45	1.325380
C44	F47	1.328181
C44	F46	1.331792
C48	F49	1.326006
C48	F51	1.327228
C48	F50	1.330722
C52	H53	1.086426
C52	H54	1.091449
C52	H55	1.087100

Total SCF energy

	Value	Units
Total Energy	-4893.88798056	Eh
Nuclear Repulsion	5766.09544336	Eh
Electronic Energy	-10659.98342392	Eh
One Electron Energy	-18262.59518665	Eh
Two Electron Energy	7602.61176274	Eh
Potential Energy	-9775.86166411	Eh
Kinetic Energy	4881.97368355	Eh
Virial Ratio	2.00244047
Dispersion correction	-0.033016023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.26812	39.01118	-0.25694
y	-87.64974	87.33043	-0.31931
z	26.53044	-26.91179	-0.38135
μ [Debye]			1.42296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.88798056	Eh
Final Single Point Energy	-4893.92099658
Nuclear Repulsion	5766.09544336	Eh
Dispersion correction	-0.033016023	Eh

Report data

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