Broflanilide_CONF22_octanol

Title:	Broflanilide_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348456
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_CONF22_octanol
C	1.142159	-3.800947	-0.662156
C	1.293859	-3.611312	0.705418
C	0.318385	-4.071139	1.580253
C	-0.820532	-4.692709	1.089452
C	-0.982970	-4.868012	-0.281947
C	0.014544	-4.440774	-1.153782
H	1.904861	-3.454683	-1.347386
H	2.174708	-3.112683	1.089233
H	0.439836	-3.940651	2.647741
H	-1.576068	-5.041319	1.782081
H	-0.100232	-4.584821	-2.220821
C	-2.190214	-5.529360	-0.866176
O	-2.075595	-6.473862	-1.629379
N	-3.415064	-5.043638	-0.523814
C	-3.571019	-3.880482	0.253939
C	-2.992101	-2.683707	-0.145317
C	-4.286152	-3.896394	1.445051
C	-2.992370	-1.559780	0.661807
C	-4.385060	-2.753891	2.222491
H	-4.750645	-4.819689	1.768217
C	-3.727131	-1.595333	1.843079
H	-4.947594	-2.776969	3.145617
H	-3.762455	-0.718791	2.476633
F	-2.399437	-2.627691	-1.341482
C	-2.214400	-0.326693	0.344765
O	-2.692675	0.785049	0.431116
N	-0.907889	-0.537846	0.039176
H	-0.514052	-1.470647	0.055323
C	-0.021895	0.546145	-0.107633
C	0.360007	0.997882	-1.369145
C	0.502276	1.188946	1.009574
C	1.246472	2.053069	-1.505085
C	1.378629	2.254986	0.885765
C	1.758705	2.683517	-0.378233
H	1.532178	2.385743	-2.491066
H	1.753353	2.725876	1.782853
Br	0.041425	0.591401	2.727654
C	-0.197353	0.319932	-2.593645
F	0.203026	0.912775	-3.719015
F	0.189493	-0.957436	-2.668804
F	-1.533161	0.333669	-2.604500
C	2.689245	3.866127	-0.575298
F	3.139273	3.882835	-1.869570
C	1.908763	5.189835	-0.402111
F	1.384713	5.288528	0.814861
F	0.918097	5.218960	-1.287227
F	2.672780	6.255291	-0.614963
C	3.979554	3.784009	0.275877
F	4.511542	2.572502	0.159679
F	4.878402	4.665548	-0.143236
F	3.746492	4.015838	1.564779
C	-4.597288	-5.734401	-1.022346
H	-5.483284	-5.181064	-0.725860
H	-4.583860	-5.792108	-2.110296
H	-4.668347	-6.744225	-0.618910

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	1.388968
C1	H7	1.082198
C1	C6	1.386575
C2	H8	1.082515
C2	C3	1.388642
C3	H9	1.082270
C3	C4	1.387215
C4	H10	1.082635
C4	C5	1.392068
C5	C12	1.495374
C5	C6	1.392000
C6	H11	1.082818
C12	O13	1.219713
C12	N14	1.361395
N14	C15	1.407890
N14	C52	1.457169
C15	C16	1.388100
C15	C17	1.389394
C16	F24	1.336113
C16	C18	1.383713
C17	H20	1.082896
C17	C19	1.385463
C18	C25	1.492065
C18	C21	1.391597
C19	C21	1.385309
C19	H22	1.081267
C21	H23	1.082111
C25	O26	1.213332
C25	N27	1.358286
N27	C29	1.407684
N27	H28	1.012663
C29	C31	1.391438
C29	C30	1.393315
C30	C32	1.384817
C30	C38	1.506541
C31	C33	1.385556
C31	Br37	1.876497
C32	C34	1.389116
C32	H35	1.079101
C33	C34	1.387727
C33	H36	1.080242
C34	C42	1.517665
C38	F41	1.335923
C38	F40	1.336775
C38	F39	1.333501
C42	F43	1.370381
C42	C44	1.546399
C42	C48	1.547947
C44	F47	1.328241
C44	F46	1.328796
C44	F45	1.328680
C48	F50	1.326912
C48	F49	1.328255
C48	F51	1.330162
C52	H55	1.089750
C52	H53	1.085852
C52	H54	1.089562

Solvation input


CPCM Dielectric	-0.04039676Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
O	1.6280
N	1.8900
F	1.7300
Br	3.0600

Total SCF energy

	Value	Units
Total Energy	-4893.91226549	Eh
Nuclear Repulsion	6032.91869281	Eh
Electronic Energy	-10926.83095830	Eh
One Electron Energy	-18796.06115673	Eh
Two Electron Energy	7869.23019843	Eh
Potential Energy	-9775.83224766	Eh
Kinetic Energy	4881.91998217	Eh
Virial Ratio	2.00245647
Dispersion correction	-0.038225339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.23248	38.20834	-0.02414
y	-72.60962	72.14982	-0.45980
z	-9.68390	11.97673	2.29284
μ [Debye]			5.94428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.91226549	Eh
Final Single Point Energy	-4893.95049083
CPCM Dielectric	-0.04039676	Eh
Nuclear Repulsion	6032.91869281	Eh
Dispersion correction	-0.038225339	Eh

Report data

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