Broflanilide_CONF38_gas

Title:	Broflanilide_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348473
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_CONF38_gas
C	0.652173	-4.628382	1.461656
C	1.616143	-4.197586	0.563145
C	1.339425	-4.192357	-0.797154
C	0.103619	-4.615960	-1.255515
C	-0.879248	-5.017717	-0.355497
C	-0.594466	-5.029745	1.005899
H	0.869038	-4.654123	2.521291
H	2.585344	-3.874700	0.919742
H	2.093097	-3.868732	-1.502605
H	-0.106407	-4.637504	-2.316611
H	-1.335168	-5.368332	1.718006
C	-2.180081	-5.496610	-0.915237
O	-2.216756	-6.216635	-1.886596
N	-3.334549	-5.116684	-0.270773
C	-3.393499	-4.015336	0.603268
C	-2.902507	-2.769275	0.228043
C	-3.966981	-4.135653	1.862580
C	-2.886706	-1.678943	1.086057
C	-4.027897	-3.048923	2.717626
H	-4.351504	-5.099850	2.170954
C	-3.481474	-1.837637	2.336191
H	-4.479683	-3.153854	3.694050
H	-3.496049	-0.991796	3.008687
F	-2.417012	-2.647414	-1.014985
C	-2.250211	-0.346815	0.822124
O	-2.488006	0.604209	1.525724
N	-1.333453	-0.269328	-0.191815
H	-1.058707	-1.099486	-0.692401
C	-0.447918	0.825500	-0.217627
C	-0.664074	1.919332	-1.051713
C	0.680119	0.833437	0.598715
C	0.226398	2.979192	-1.068369
C	1.579769	1.885724	0.583348
C	1.347383	2.969783	-0.249356
H	0.045958	3.813604	-1.726984
H	2.446900	1.836406	1.223606
Br	1.013897	-0.626449	1.726647
C	-1.851719	1.930823	-1.980988
F	-1.786424	0.921108	-2.853755
F	-3.004269	1.832184	-1.326834
F	-1.899453	3.059663	-2.694377
C	2.333547	4.114072	-0.365616
F	1.751813	5.150367	-1.048739
C	2.738353	4.725639	0.998189
F	3.492686	3.894770	1.718106
F	1.646467	5.005857	1.697795
F	3.423686	5.847095	0.831240
C	3.534251	3.667113	-1.230653
F	3.085822	3.235190	-2.404517
F	4.385935	4.657900	-1.453927
F	4.194987	2.669100	-0.648313
C	-4.584201	-5.676189	-0.767117
H	-4.519857	-6.760417	-0.823781
H	-5.388530	-5.407835	-0.087395
H	-4.827972	-5.296957	-1.760410

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	H7	1.081905
C1	C6	1.386692
C1	C2	1.386415
C2	C3	1.388169
C2	H8	1.082020
C3	H9	1.081858
C3	C4	1.384468
C4	H10	1.081896
C4	C5	1.391930
C5	C12	1.494929
C5	C6	1.390915
C6	H11	1.081840
C12	N14	1.375672
C12	O13	1.209677
N14	C15	1.407263
N14	C52	1.456377
C15	C17	1.388965
C15	C16	1.390876
C16	C18	1.387538
C16	F24	1.340028
C17	C19	1.384123
C17	H20	1.082880
C18	C25	1.499784
C18	C21	1.393473
C19	C21	1.382492
C19	H22	1.080983
C21	H23	1.080699
C25	N27	1.369132
C25	O26	1.206667
N27	H28	1.007588
N27	C29	1.408363
C29	C30	1.392441
C29	C31	1.392460
C30	C32	1.384385
C30	C38	1.508040
C31	C33	1.384527
C31	Br37	1.874808
C32	H35	1.078228
C32	C34	1.388336
C33	C34	1.386572
C33	H36	1.079017
C34	C42	1.515069
C38	F39	1.336230
C38	F40	1.328916
C38	F41	1.336219
C42	C44	1.548498
C42	F43	1.370758
C42	C48	1.545882
C44	F47	1.324846
C44	F45	1.333282
C44	F46	1.326720
C48	F51	1.331060
C48	F49	1.328760
C48	F50	1.325472
C52	H55	1.090813
C52	H53	1.087613
C52	H54	1.086730

Total SCF energy

	Value	Units
Total Energy	-4893.88494737	Eh
Nuclear Repulsion	5993.49886244	Eh
Electronic Energy	-10887.38380981	Eh
One Electron Energy	-18717.65251094	Eh
Two Electron Energy	7830.26870112	Eh
Potential Energy	-9775.87234745	Eh
Kinetic Energy	4881.98740008	Eh
Virial Ratio	2.00243703
Dispersion correction	-0.035981873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.12915	42.17493	0.04578
y	-67.18177	66.40223	-0.77954
z	-1.44234	2.62808	1.18574
μ [Debye]			3.60878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.88494737	Eh
Final Single Point Energy	-4893.92092924
Nuclear Repulsion	5993.49886244	Eh
Dispersion correction	-0.035981873	Eh

Report data

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