Broflanilide_CONF27_water

Title:	Broflanilide_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348426
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_CONF27_water
C	1.306139	-4.428985	2.355052
C	0.591798	-4.206940	3.525115
C	-0.742682	-4.581396	3.603589
C	-1.373398	-5.149577	2.506713
C	-0.662976	-5.360086	1.327924
C	0.685139	-5.016715	1.264346
H	2.348870	-4.147556	2.292881
H	1.077232	-3.750422	4.377675
H	-1.297438	-4.427745	4.519594
H	-2.413346	-5.439116	2.583430
H	1.246256	-5.188108	0.354580
C	-1.284763	-5.989089	0.126592
O	-0.730446	-6.914625	-0.450928
N	-2.488172	-5.516337	-0.290942
C	-2.994352	-4.272662	0.145753
C	-2.236895	-3.117864	0.004504
C	-4.258847	-4.165938	0.705976
C	-2.647908	-1.882853	0.490054
C	-4.724969	-2.938730	1.147114
H	-4.868650	-5.054327	0.808915
C	-3.918485	-1.818340	1.063683
H	-5.711633	-2.862250	1.581541
H	-4.277516	-0.873543	1.446022
F	-1.049585	-3.243955	-0.602677
C	-1.836936	-0.627006	0.491051
O	-2.179355	0.329444	1.165026
N	-0.721818	-0.576560	-0.274990
H	-0.430570	-1.359700	-0.840066
C	0.056829	0.595500	-0.323009
C	1.227170	0.710443	0.425330
C	-0.313552	1.661681	-1.135374
C	2.011193	1.848465	0.342072
C	0.454135	2.813921	-1.212268
C	1.630894	2.900460	-0.482330
H	2.917874	1.913226	0.923419
H	0.121838	3.620989	-1.848705
Br	-1.868383	1.533703	-2.177452
C	1.655523	-0.427657	1.314340
F	0.710594	-0.761150	2.198824
F	1.935297	-1.525260	0.601574
F	2.748335	-0.126828	2.016375
C	2.510911	4.137173	-0.513211
F	3.748258	3.826676	-0.007803
C	2.804525	4.659518	-1.941897
F	1.740498	5.215336	-2.513915
F	3.204575	3.650201	-2.705856
F	3.771926	5.568061	-1.920624
C	1.943096	5.219238	0.431668
F	1.802414	4.704880	1.649180
F	2.749951	6.269424	0.524458
F	0.753994	5.642264	0.016606
C	-3.135556	-6.163205	-1.426641
H	-4.150501	-5.788539	-1.518727
H	-2.608287	-5.955943	-2.359160
H	-3.184107	-7.239807	-1.279278

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	1.081830
C1	C2	1.388753
C1	C6	1.385896
C2	H8	1.082088
C2	C3	1.388241
C3	H9	1.081863
C3	C4	1.387000
C4	H10	1.082225
C4	C5	1.392321
C5	C12	1.491798
C5	C6	1.392609
C6	H11	1.082544
C12	N14	1.358684
C12	O13	1.223689
N14	C15	1.411966
N14	C52	1.458546
C15	C16	1.388255
C15	C17	1.387151
C16	F24	1.339505
C16	C18	1.389224
C17	C19	1.384887
C17	H20	1.082447
C18	C25	1.494934
C18	C21	1.395557
C19	H22	1.080778
C19	C21	1.382986
C21	H23	1.080615
C25	O26	1.219135
C25	N27	1.353829
N27	H28	1.008685
N27	C29	1.407949
C29	C31	1.390633
C29	C30	1.393887
C30	C38	1.506352
C30	C32	1.384456
C31	C33	1.386691
C31	Br37	1.876114
C32	H35	1.078994
C32	C34	1.389590
C33	H36	1.080200
C33	C34	1.387465
C34	C42	1.518171
C38	F41	1.333263
C38	F39	1.336570
C38	F40	1.338298
C42	C48	1.544692
C42	F43	1.372178
C42	C44	1.549257
C44	F47	1.327316
C44	F46	1.327552
C44	F45	1.329771
C48	F50	1.327598
C48	F49	1.329169
C48	F51	1.328605
C52	H54	1.091129
C52	H53	1.085803
C52	H55	1.087725

Solvation input


CPCM Dielectric	-0.04802746Eh
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	-4893.89885475	Eh
Nuclear Repulsion	5937.06866909	Eh
Electronic Energy	-10830.96752384	Eh
One Electron Energy	-18605.31728691	Eh
Two Electron Energy	7774.34976307	Eh
Potential Energy	-9775.81270680	Eh
Kinetic Energy	4881.91385205	Eh
Virial Ratio	2.00245498
Dispersion correction	-0.035534149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.13336	21.39004	-1.74332
y	-85.00102	85.09464	0.09362
z	31.25009	-31.71696	-0.46687
μ [Debye]			4.59349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.89885475	Eh
Final Single Point Energy	-4893.93438889
CPCM Dielectric	-0.04802746	Eh
Nuclear Repulsion	5937.06866909	Eh
Dispersion correction	-0.035534149	Eh

Report data

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