Broflanilide_CONF23_water

Title:	Broflanilide_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348429
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_CONF23_water
C	0.619359	-3.968620	-0.503060
C	1.519819	-3.224492	0.248369
C	1.368952	-3.142622	1.626930
C	0.316454	-3.795190	2.250746
C	-0.607972	-4.512306	1.496102
C	-0.444757	-4.607918	0.116433
H	0.740947	-4.047453	-1.575146
H	2.338613	-2.711395	-0.238832
H	2.072449	-2.570516	2.217018
H	0.201764	-3.724533	3.324858
H	-1.139795	-5.182668	-0.481862
C	-1.730786	-5.188571	2.214306
O	-1.506097	-5.900466	3.183603
N	-2.998270	-4.997673	1.760977
C	-3.297723	-4.055754	0.758910
C	-2.892409	-2.736113	0.896801
C	-3.984444	-4.409888	-0.395942
C	-3.008595	-1.819412	-0.131996
C	-4.209658	-3.477090	-1.395563
H	-4.322859	-5.430899	-0.517341
C	-3.703585	-2.192493	-1.277635
H	-4.746140	-3.765777	-2.288421
H	-3.824171	-1.484523	-2.086762
F	-2.343075	-2.346666	2.051776
C	-2.353667	-0.480674	-0.093383
O	-2.931278	0.545214	-0.398411
N	-1.033621	-0.515058	0.217884
H	-0.566228	-1.405194	0.350413
C	-0.215281	0.614926	0.032625
C	0.154063	1.424110	1.103276
C	0.264242	0.933470	-1.233641
C	0.980302	2.518157	0.911259
C	1.089064	2.025885	-1.439770
C	1.445685	2.822065	-0.360832
H	1.259866	3.131149	1.753975
H	1.437553	2.232812	-2.440503
Br	-0.184608	-0.152374	-2.696308
C	-0.337874	1.085814	2.484505
F	-1.672927	1.083050	2.547409
F	0.081316	-0.121854	2.876459
F	0.094567	1.960046	3.393846
C	2.386121	3.998222	-0.526804
F	2.427964	4.721328	0.636964
C	3.831474	3.496892	-0.748206
F	4.697787	4.500148	-0.826267
F	3.931793	2.775942	-1.859599
F	4.182990	2.727507	0.276019
C	1.904864	5.005604	-1.598908
F	0.618109	5.272717	-1.408285
F	2.577716	6.146064	-1.517392
F	2.052513	4.530952	-2.832930
C	-4.079015	-5.777457	2.353478
H	-3.983663	-6.835962	2.110794
H	-4.091631	-5.663142	3.436888
H	-5.027765	-5.417167	1.966186

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	1.081835
C1	C2	1.388957
C1	C6	1.387378
C2	H8	1.082154
C2	C3	1.389206
C3	C4	1.386630
C3	H9	1.081858
C4	H10	1.082526
C4	C5	1.392231
C5	C6	1.392576
C5	C12	1.494611
C6	H11	1.082300
C12	N14	1.359583
C12	O13	1.223444
N14	C52	1.458468
N14	C15	1.407488
C15	C17	1.389489
C15	C16	1.387352
C16	F24	1.336938
C16	C18	1.382846
C17	H20	1.082463
C17	C19	1.385668
C18	C25	1.490852
C18	C21	1.390931
C19	H22	1.080902
C19	C21	1.385715
C21	H23	1.081873
C25	O26	1.216192
C25	N27	1.356684
N27	C29	1.407432
N27	H28	1.014082
C29	C30	1.391937
C29	C31	1.390986
C30	C32	1.384370
C30	C38	1.504739
C31	Br37	1.876145
C31	C33	1.384266
C32	C34	1.388221
C32	H35	1.078928
C33	H36	1.079690
C33	C34	1.387512
C34	C42	1.515029
C38	F39	1.336537
C38	F40	1.337090
C38	F41	1.333487
C42	C44	1.545767
C42	F43	1.370762
C42	C48	1.547848
C44	F47	1.328365
C44	F45	1.327823
C44	F46	1.328543
C48	F50	1.326659
C48	F49	1.327940
C48	F51	1.330378
C52	H53	1.090147
C52	H54	1.089497
C52	H55	1.086246

Solvation input


CPCM Dielectric	-0.05001395Eh
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	-4893.89695472	Eh
Nuclear Repulsion	6066.30290665	Eh
Electronic Energy	-10960.19986137	Eh
One Electron Energy	-18862.57046656	Eh
Two Electron Energy	7902.37060518	Eh
Potential Energy	-9775.83505207	Eh
Kinetic Energy	4881.93809735	Eh
Virial Ratio	2.00244961
Dispersion correction	-0.038935943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.47993	32.56392	0.08399
y	-67.66854	66.53990	-1.12863
z	27.25383	-29.64773	-2.39390
μ [Debye]			6.73054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.89695472	Eh
Final Single Point Energy	-4893.93589067
CPCM Dielectric	-0.05001395	Eh
Nuclear Repulsion	6066.30290665	Eh
Dispersion correction	-0.038935943	Eh

Report data

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