Broflanilide_CONF57_water

Title:	Broflanilide_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348415
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_CONF57_water
C	-1.353686	-7.638169	3.667885
C	-0.665762	-6.625998	4.323444
C	-0.072638	-5.604803	3.592754
C	-0.185254	-5.581157	2.210914
C	-0.883007	-6.590461	1.552667
C	-1.451019	-7.629098	2.284547
H	-1.812897	-8.438043	4.233424
H	-0.586586	-6.636112	5.402559
H	0.477990	-4.823230	4.098987
H	0.289902	-4.785589	1.651648
H	-1.984684	-8.422567	1.777088
C	-0.977612	-6.641171	0.064603
O	-0.657848	-7.654137	-0.544325
N	-1.413391	-5.536239	-0.588041
C	-2.010202	-4.446541	0.082158
C	-1.443261	-3.184095	-0.026927
C	-3.161450	-4.593433	0.840294
C	-1.984005	-2.058336	0.581158
C	-3.710435	-3.498152	1.488087
H	-3.620299	-5.569894	0.924738
C	-3.132245	-2.250532	1.353758
H	-4.601805	-3.617301	2.087568
H	-3.579618	-1.401388	1.850140
F	-0.317859	-3.099724	-0.749658
C	-1.463569	-0.659963	0.486383
O	-2.034762	0.251459	1.060360
N	-0.358319	-0.420141	-0.258850
H	0.161989	-1.163861	-0.699601
C	0.124203	0.895786	-0.395880
C	1.190852	1.352195	0.376963
C	-0.442028	1.771091	-1.315601
C	1.685250	2.635523	0.222221
C	0.040801	3.060578	-1.476883
C	1.112525	3.491960	-0.711152
H	2.512552	2.950456	0.837982
H	-0.419767	3.714204	-2.203327
Br	-1.876098	1.200283	-2.381046
C	1.829739	0.425809	1.376941
F	2.409929	-0.618119	0.774007
F	2.775945	1.038664	2.087549
F	0.942460	-0.061787	2.250327
C	1.633504	4.901167	-0.922383
F	0.932783	5.510162	-1.932345
C	1.375653	5.787214	0.317068
F	2.080995	5.390397	1.370499
F	0.085923	5.719168	0.629328
F	1.671835	7.058658	0.078308
C	3.096087	4.896531	-1.424307
F	3.170765	4.122901	-2.501654
F	3.500144	6.112806	-1.768428
F	3.940941	4.426948	-0.512130
C	-1.426964	-5.548539	-2.047632
H	-0.418396	-5.585058	-2.454743
H	-1.988050	-6.403083	-2.421791
H	-1.915938	-4.650105	-2.409412

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	C2	1.388340
C1	C6	1.386788
C1	H7	1.081900
C2	H8	1.082063
C2	C3	1.388720
C3	H9	1.081813
C3	C4	1.386623
C4	H10	1.082349
C4	C5	1.392423
C5	C6	1.391780
C5	C12	1.491930
C6	H11	1.082546
C12	N14	1.355257
C12	O13	1.224395
N14	C52	1.459706
N14	C15	1.411663
C15	C16	1.388197
C15	C17	1.386261
C16	C18	1.389066
C16	F24	1.340145
C17	C19	1.385879
C17	H20	1.082197
C18	C21	1.397249
C18	C25	1.495086
C19	H22	1.080793
C19	C21	1.381631
C21	H23	1.080548
C25	O26	1.219181
C25	N27	1.354424
N27	H28	1.009010
N27	C29	1.408286
C29	C30	1.394036
C29	C31	1.390203
C30	C32	1.383946
C30	C38	1.505431
C31	Br37	1.875514
C31	C33	1.386331
C32	C34	1.390210
C32	H35	1.078320
C33	C34	1.386011
C33	H36	1.080310
C34	C42	1.517202
C38	F40	1.332614
C38	F41	1.337093
C38	F39	1.337885
C42	C48	1.546318
C42	F43	1.371827
C42	C44	1.545252
C44	F45	1.328416
C44	F47	1.327140
C44	F46	1.328736
C48	F50	1.327029
C48	F49	1.328441
C48	F51	1.329042
C52	H53	1.088247
C52	H55	1.084972
C52	H54	1.088604

Solvation input


CPCM Dielectric	-0.04724738Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
O	1.5200
N	1.8900
F	1.7300
Br	3.0600

Total SCF energy

	Value	Units
Total Energy	-4893.89978498	Eh
Nuclear Repulsion	5768.07980059	Eh
Electronic Energy	-10661.97958556	Eh
One Electron Energy	-18266.21223901	Eh
Two Electron Energy	7604.23265345	Eh
Potential Energy	-9775.82006751	Eh
Kinetic Energy	4881.92028253	Eh
Virial Ratio	2.00245385
Dispersion correction	-0.033318244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.48339	17.82570	-0.65768
y	-95.76430	95.89708	0.13278
z	34.36983	-34.40804	-0.03821
μ [Debye]			1.70819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.89978498	Eh
Final Single Point Energy	-4893.93310322
CPCM Dielectric	-0.04724738	Eh
Nuclear Repulsion	5768.07980059	Eh
Dispersion correction	-0.033318244	Eh

Report data

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