Broflanilide_CONF60_octanol

Title:	Broflanilide_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348438
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_CONF60_octanol
C	-0.238978	-8.556871	0.209629
C	0.820570	-7.845494	-0.336901
C	1.048036	-6.532951	0.055255
C	0.207914	-5.924304	0.975464
C	-0.857345	-6.634579	1.521834
C	-1.066084	-7.959615	1.148214
H	-0.418213	-9.581561	-0.089427
H	1.471793	-8.315437	-1.062672
H	1.882719	-5.980371	-0.355931
H	0.403067	-4.903982	1.280393
H	-1.884726	-8.521715	1.580061
C	-1.740641	-6.056586	2.576896
O	-1.962200	-6.678130	3.603576
N	-2.274244	-4.822890	2.373392
C	-2.304895	-4.203188	1.106687
C	-1.778730	-2.925777	0.952821
C	-2.882933	-4.814106	0.003383
C	-1.837686	-2.236518	-0.247295
C	-2.922247	-4.162318	-1.219618
H	-3.306655	-5.804615	0.108866
C	-2.426264	-2.877290	-1.337401
H	-3.365890	-4.650444	-2.076303
H	-2.486524	-2.359783	-2.285387
F	-1.218574	-2.352588	2.023235
C	-1.396623	-0.822303	-0.431562
O	-2.030133	-0.064959	-1.139440
N	-0.257898	-0.431386	0.193785
H	0.320738	-1.090614	0.695626
C	0.227434	0.879573	0.015673
C	-0.024175	1.872929	0.961581
C	0.964207	1.218316	-1.114085
C	0.461461	3.157360	0.786731
C	1.430350	2.508565	-1.312929
C	1.187960	3.479556	-0.353428
H	0.266343	3.906659	1.538810
H	1.977619	2.729739	-2.217725
Br	1.365832	-0.095320	-2.392409
C	-0.825313	1.538402	2.192292
F	-2.036941	1.064815	1.887844
F	-0.213442	0.616363	2.940443
F	-1.015501	2.607780	2.967900
C	1.652658	4.914131	-0.519145
F	1.747347	5.500909	0.716222
C	3.072979	5.049227	-1.128303
F	3.549948	6.272099	-0.938482
F	3.083912	4.806410	-2.437515
F	3.900725	4.190393	-0.544167
C	0.586094	5.727887	-1.290899
F	-0.561588	5.697826	-0.621390
F	0.934948	7.001607	-1.437381
F	0.377034	5.209334	-2.495723
C	-3.083382	-4.247795	3.443316
H	-2.486393	-4.070139	4.337006
H	-3.500896	-3.301195	3.113479
H	-3.914317	-4.905328	3.700971

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	1.388306
C1	C6	1.386276
C1	H7	1.082381
C2	C3	1.388631
C2	H8	1.082442
C3	C4	1.386737
C3	H9	1.082180
C4	H10	1.082646
C4	C5	1.392044
C5	C12	1.492462
C5	C6	1.392438
C6	H11	1.082877
C12	O13	1.220441
C12	N14	1.359467
N14	C52	1.459512
N14	C15	1.410500
C15	C17	1.387310
C15	C16	1.390073
C16	F24	1.337201
C16	C18	1.385219
C17	C19	1.386400
C17	H20	1.082486
C18	C25	1.492814
C18	C21	1.394756
C19	C21	1.382450
C19	H22	1.081201
C21	H23	1.081722
C25	N27	1.356676
C25	O26	1.214906
N27	H28	1.010567
N27	C29	1.409214
C29	C31	1.390660
C29	C30	1.394563
C30	C32	1.384261
C30	C38	1.506114
C31	C33	1.386207
C31	Br37	1.876447
C32	C34	1.389811
C32	H35	1.079418
C33	H36	1.080313
C33	C34	1.386441
C34	C42	1.517040
C38	F41	1.334657
C38	F39	1.336045
C38	F40	1.335766
C42	F43	1.370914
C42	C48	1.547696
C42	C44	1.551334
C44	F45	1.326253
C44	F46	1.331584
C44	F47	1.328147
C48	F50	1.328728
C48	F51	1.328233
C48	F49	1.329030
C52	H55	1.090499
C52	H54	1.085892
C52	H53	1.089330

Solvation input


CPCM Dielectric	-0.04099335Eh
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	-4893.91441942	Eh
Nuclear Repulsion	5769.09933636	Eh
Electronic Energy	-10663.01375578	Eh
One Electron Energy	-18268.28702588	Eh
Two Electron Energy	7605.27327010	Eh
Potential Energy	-9775.81304790	Eh
Kinetic Energy	4881.89862849	Eh
Virial Ratio	2.00246129
Dispersion correction	-0.033652749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.63230	35.58551	0.95321
y	-90.40599	89.80507	-0.60092
z	28.22222	-29.65771	-1.43549
μ [Debye]			4.63858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.91441942	Eh
Final Single Point Energy	-4893.94807217
CPCM Dielectric	-0.04099335	Eh
Nuclear Repulsion	5769.09933636	Eh
Dispersion correction	-0.033652749	Eh

Report data

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