Broflanilide_CONF20_water

Title:	Broflanilide_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348430
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_CONF20_water
C	0.391519	-3.927307	1.378226
C	1.319204	-3.426535	0.473747
C	1.118954	-3.598483	-0.890131
C	-0.009610	-4.261038	-1.348211
C	-0.960261	-4.730173	-0.445505
C	-0.748613	-4.572705	0.921790
H	0.550701	-3.809454	2.441765
H	2.198382	-2.906464	0.831378
H	1.842446	-3.216689	-1.598047
H	-0.163001	-4.387577	-2.412295
H	-1.465557	-4.953849	1.637526
C	-2.170010	-5.414839	-0.994322
O	-2.053742	-6.328143	-1.800776
N	-3.394193	-5.001960	-0.572806
C	-3.561729	-3.871847	0.250679
C	-3.032395	-2.645728	-0.125048
C	-4.237057	-3.947921	1.462564
C	-3.023079	-1.555177	0.726408
C	-4.336745	-2.836336	2.283829
H	-4.668550	-4.892429	1.768745
C	-3.714794	-1.649979	1.929729
H	-4.867761	-2.908064	3.222555
H	-3.740272	-0.802015	2.601136
F	-2.485697	-2.526890	-1.338615
C	-2.252375	-0.312996	0.434547
O	-2.713877	0.800527	0.602009
N	-0.970120	-0.523958	0.049277
H	-0.589255	-1.461836	0.019542
C	-0.067234	0.545472	-0.094864
C	0.206898	1.092989	-1.345390
C	0.586453	1.070116	1.014787
C	1.095086	2.147254	-1.477109
C	1.480605	2.121531	0.896253
C	1.731842	2.664979	-0.356662
H	1.288969	2.562581	-2.453963
H	1.965142	2.495563	1.786073
Br	0.264024	0.329548	2.708723
C	-0.462455	0.510505	-2.561797
F	-0.146060	-0.778425	-2.725770
F	-1.794406	0.585109	-2.481309
F	-0.107063	1.143503	-3.680137
C	2.669367	3.844715	-0.535838
F	2.890284	4.059501	-1.870828
C	2.002470	5.141777	-0.020812
F	1.687115	5.045823	1.266166
F	0.886101	5.351596	-0.709364
F	2.781790	6.205716	-0.176822
C	4.078415	3.587416	0.051797
F	4.514080	2.396967	-0.344814
F	4.945243	4.498464	-0.372247
F	4.073725	3.608945	1.381884
C	-4.570996	-5.741414	-1.015469
H	-4.579819	-6.754202	-0.611843
H	-5.462433	-5.224049	-0.672537
H	-4.609471	-5.793481	-2.103473

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	1.389048
C1	H7	1.081824
C1	C6	1.387362
C2	H8	1.082279
C2	C3	1.389183
C3	H9	1.081828
C3	C4	1.386533
C4	H10	1.082504
C4	C5	1.392373
C5	C6	1.392511
C5	C12	1.494477
C6	H11	1.082385
C12	O13	1.223932
C12	N14	1.358959
N14	C15	1.408315
N14	C52	1.458632
C15	C16	1.387347
C15	C17	1.389432
C16	F24	1.336318
C16	C18	1.383606
C17	H20	1.082603
C17	C19	1.385653
C18	C25	1.490698
C18	C21	1.391200
C19	C21	1.385515
C19	H22	1.080893
C21	H23	1.081887
C25	O26	1.216947
C25	N27	1.355402
N27	H28	1.012698
N27	C29	1.407004
C29	C30	1.392386
C29	C31	1.390641
C30	C32	1.384811
C30	C38	1.505645
C31	C33	1.385291
C31	Br37	1.876651
C32	C34	1.388848
C32	H35	1.079042
C33	H36	1.080026
C33	C34	1.388615
C34	C42	1.517509
C38	F39	1.337286
C38	F40	1.336465
C38	F41	1.333295
C42	F43	1.370086
C42	C44	1.546730
C42	C48	1.548203
C44	F47	1.328023
C44	F45	1.328521
C44	F46	1.328310
C48	F49	1.328259
C48	F51	1.330269
C48	F50	1.327107
C52	H53	1.090290
C52	H54	1.086245
C52	H55	1.089928

Solvation input


CPCM Dielectric	-0.05000150Eh
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	-4893.89746403	Eh
Nuclear Repulsion	6059.60115065	Eh
Electronic Energy	-10953.49861468	Eh
One Electron Energy	-18849.27941184	Eh
Two Electron Energy	7895.78079716	Eh
Potential Energy	-9775.81458965	Eh
Kinetic Energy	4881.91712562	Eh
Virial Ratio	2.00245402
Dispersion correction	-0.038871477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.53099	39.63900	0.10801
y	-69.82451	69.17501	-0.64950
z	-10.82798	13.21751	2.38953
μ [Debye]			6.30005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.89746403	Eh
Final Single Point Energy	-4893.93633551
CPCM Dielectric	-0.0500015	Eh
Nuclear Repulsion	6059.60115065	Eh
Dispersion correction	-0.038871477	Eh

Report data

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