Broflanilide_CONF26_water

Title:	Broflanilide_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348427
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_water
C	-0.663274	-4.474606	3.494430
C	0.674537	-4.119667	3.388245
C	1.373035	-4.395650	2.220240
C	0.731761	-5.009970	1.156040
C	-0.620415	-5.330761	1.244847
C	-1.312691	-5.073904	2.425576
H	-1.205644	-4.283986	4.410934
H	1.175667	-3.641807	4.219801
H	2.419789	-4.135569	2.138234
H	1.281044	-5.221460	0.247526
H	-2.353474	-5.351482	2.527125
C	-1.262670	-6.001665	0.077038
O	-0.717509	-6.946308	-0.477880
N	-2.472526	-5.545156	-0.336062
C	-2.982435	-4.298136	0.084581
C	-2.258323	-3.134079	-0.135214
C	-4.215744	-4.201671	0.711950
C	-2.677979	-1.892383	0.324651
C	-4.686501	-2.971878	1.139693
H	-4.793619	-5.101170	0.880994
C	-3.919260	-1.835877	0.960409
H	-5.645067	-2.903017	1.634093
H	-4.283170	-0.885839	1.324509
F	-1.108060	-3.249586	-0.810846
C	-1.927892	-0.606957	0.196137
O	-2.480306	0.455367	0.421053
N	-0.615634	-0.653355	-0.145785
H	-0.126926	-1.532957	-0.221006
C	0.133497	0.535322	-0.211591
C	1.033302	0.876497	0.798515
C	-0.004139	1.405034	-1.289097
C	1.763262	2.051815	0.731869
C	0.711435	2.589583	-1.358651
C	1.602404	2.914067	-0.344923
H	2.451530	2.297053	1.525699
H	0.563101	3.234291	-2.212249
Br	-1.154252	0.966740	-2.703591
C	1.223577	-0.055397	1.966736
F	0.077993	-0.309937	2.605612
F	1.718914	-1.234547	1.568875
F	2.069798	0.438015	2.870258
C	2.386077	4.213892	-0.355039
F	3.341666	4.179777	0.627983
C	3.187775	4.432289	-1.660114
F	2.399288	4.701201	-2.696457
F	3.886132	3.337399	-1.939835
F	4.041952	5.438860	-1.528000
C	1.466738	5.401594	0.012868
F	0.931491	5.178487	1.208034
F	2.132221	6.549766	0.072285
F	0.479424	5.541139	-0.865136
C	-3.154218	-6.248068	-1.416966
H	-4.154918	-5.841876	-1.528149
H	-2.629794	-6.128554	-2.365478
H	-3.240896	-7.308993	-1.192533

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	1.081888
C1	C6	1.386849
C1	C2	1.388163
C2	C3	1.388633
C2	H8	1.082112
C3	H9	1.081694
C3	C4	1.386053
C4	H10	1.082514
C4	C5	1.392542
C5	C12	1.492106
C5	C6	1.392603
C6	H11	1.081939
C12	N14	1.357499
C12	O13	1.223718
N14	C52	1.458473
N14	C15	1.411385
C15	C16	1.388408
C15	C17	1.387065
C16	C18	1.389027
C16	F24	1.339002
C17	C19	1.384546
C17	H20	1.082411
C18	C21	1.395765
C18	C25	1.493809
C19	H22	1.080751
C19	C21	1.382498
C21	H23	1.080542
C25	N27	1.356866
C25	O26	1.218311
N27	H28	1.009056
N27	C29	1.406585
C29	C31	1.391532
C29	C30	1.395121
C30	C38	1.506443
C30	C32	1.385155
C31	C33	1.385655
C31	Br37	1.875008
C32	H35	1.078898
C32	C34	1.388825
C33	H36	1.079945
C33	C34	1.388078
C34	C42	1.517824
C38	F39	1.336157
C38	F41	1.332628
C38	F40	1.339420
C42	F43	1.371367
C42	C48	1.546343
C42	C44	1.547139
C44	F47	1.326747
C44	F46	1.328432
C44	F45	1.329674
C48	F51	1.328591
C48	F50	1.328419
C48	F49	1.328416
C52	H54	1.090403
C52	H53	1.085704
C52	H55	1.087863

Solvation input


CPCM Dielectric	-0.04656612Eh
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	-4893.89909115	Eh
Nuclear Repulsion	5941.15511706	Eh
Electronic Energy	-10835.05420821	Eh
One Electron Energy	-18613.24080380	Eh
Two Electron Energy	7778.18659559	Eh
Potential Energy	-9775.81652312	Eh
Kinetic Energy	4881.91743197	Eh
Virial Ratio	2.00245429
Dispersion correction	-0.035495865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.01732	25.74793	-1.26939
y	-81.37101	81.17339	-0.19762
z	34.55464	-34.17737	0.37727
μ [Debye]			3.40329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.89909115	Eh
Final Single Point Energy	-4893.93458701
CPCM Dielectric	-0.04656612	Eh
Nuclear Repulsion	5941.15511706	Eh
Dispersion correction	-0.035495865	Eh

Report data

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