Broflanilide_CONF26_gas

Title:	Broflanilide_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348478
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_CONF26_gas
C	-0.563979	-4.327616	3.425679
C	0.792834	-4.066416	3.317393
C	1.478575	-4.442048	2.170674
C	0.807775	-5.066588	1.133413
C	-0.562677	-5.294672	1.219713
C	-1.241183	-4.936059	2.380059
H	-1.099985	-4.055330	4.324949
H	1.317525	-3.579132	4.128430
H	2.540559	-4.253890	2.088102
H	1.343882	-5.378007	0.246857
H	-2.298178	-5.140043	2.484744
C	-1.222696	-6.007102	0.082873
O	-0.690799	-6.957508	-0.442995
N	-2.458533	-5.553491	-0.322782
C	-2.985092	-4.311060	0.068989
C	-2.271061	-3.137586	-0.149697
C	-4.244687	-4.210481	0.643490
C	-2.724871	-1.894685	0.264678
C	-4.750592	-2.976788	1.019070
H	-4.819074	-5.112825	0.810578
C	-3.992106	-1.835363	0.843975
H	-5.732625	-2.909110	1.465738
H	-4.370667	-0.871220	1.152050
F	-1.095469	-3.247758	-0.781403
C	-1.993066	-0.593378	0.136970
O	-2.569475	0.454778	0.296801
N	-0.652302	-0.638935	-0.135199
H	-0.160998	-1.517285	-0.127218
C	0.094804	0.547415	-0.186408
C	1.016361	0.864527	0.813374
C	-0.058426	1.443353	-1.242676
C	1.751100	2.036603	0.757665
C	0.659554	2.627458	-1.291806
C	1.571918	2.927688	-0.290101
H	2.459300	2.257864	1.539887
H	0.499263	3.291104	-2.127809
Br	-1.207218	1.038878	-2.663163
C	1.235873	-0.092091	1.955569
F	0.110822	-0.368573	2.612308
F	1.733774	-1.254813	1.508042
F	2.105498	0.385906	2.847083
C	2.381910	4.209672	-0.297779
F	3.349967	4.143430	0.670792
C	3.160678	4.402589	-1.620010
F	2.347860	4.739209	-2.621122
F	3.771520	3.268767	-1.944911
F	4.081299	5.347651	-1.503874
C	1.496768	5.418621	0.086165
F	1.019187	5.231791	1.310642
F	2.177245	6.558957	0.078094
F	0.468362	5.544936	-0.746891
C	-3.210857	-6.325512	-1.298698
H	-3.733086	-5.651927	-1.975072
H	-2.530459	-6.944832	-1.875650
H	-3.943561	-6.978007	-0.819345

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	1.386409
C1	H7	1.081725
C1	C2	1.385963
C2	C3	1.387914
C2	H8	1.081909
C3	H9	1.081680
C3	C4	1.384172
C4	H10	1.081838
C4	C5	1.391980
C5	C12	1.495188
C5	C6	1.391178
C6	H11	1.081576
C12	N14	1.377538
C12	O13	1.209431
N14	C15	1.405128
N14	C52	1.454104
C15	C17	1.388073
C15	C16	1.390937
C16	C18	1.386526
C16	F24	1.339107
C17	C19	1.385279
C17	H20	1.082619
C18	C21	1.394629
C18	C25	1.498415
C19	C21	1.381597
C19	H22	1.080963
C21	H23	1.080643
C25	N27	1.368868
C25	O26	1.206824
N27	H28	1.006450
N27	C29	1.402931
C29	C31	1.393516
C29	C30	1.396206
C30	C38	1.505959
C30	C32	1.384452
C31	C33	1.385646
C31	Br37	1.871124
C32	H35	1.078135
C32	C34	1.387066
C33	H36	1.079361
C33	C34	1.387789
C34	C42	1.516453
C38	F39	1.331724
C38	F41	1.333989
C38	F40	1.341681
C42	F43	1.371004
C42	C48	1.546754
C42	C44	1.546606
C44	F47	1.324452
C44	F46	1.328247
C44	F45	1.332746
C48	F51	1.329495
C48	F50	1.327961
C48	F49	1.327529
C52	H54	1.085989
C52	H53	1.088082
C52	H55	1.091963

Total SCF energy

	Value	Units
Total Energy	-4893.88626138	Eh
Nuclear Repulsion	5944.37467141	Eh
Electronic Energy	-10838.26093279	Eh
One Electron Energy	-18619.68557076	Eh
Two Electron Energy	7781.42463797	Eh
Potential Energy	-9775.87900173	Eh
Kinetic Energy	4881.99274035	Eh
Virial Ratio	2.00243620
Dispersion correction	-0.035281281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.63696	25.70028	-0.93668
y	-81.83577	81.56789	-0.26788
z	33.86812	-33.59419	0.27393
μ [Debye]			2.57232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.88626138	Eh
Final Single Point Energy	-4893.92154266
Nuclear Repulsion	5944.37467141	Eh
Dispersion correction	-0.035281281	Eh

Report data

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