Broflanilide_CONF26_octanol

Title:	Broflanilide_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348453
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_CONF26_octanol
C	-0.613594	-4.402282	3.480629
C	0.737336	-4.107094	3.363024
C	1.419204	-4.440054	2.200068
C	0.750001	-5.055616	1.154394
C	-0.613423	-5.321790	1.255016
C	-1.289963	-5.004554	2.429995
H	-1.145139	-4.162747	4.392419
H	1.260235	-3.625972	4.179600
H	2.475652	-4.224639	2.108376
H	1.287680	-5.317772	0.251889
H	-2.340079	-5.240035	2.543380
C	-1.277572	-6.016930	0.112434
O	-0.755796	-6.986545	-0.412897
N	-2.481230	-5.549740	-0.315381
C	-2.990561	-4.296459	0.080174
C	-2.268405	-3.135424	-0.162641
C	-4.225178	-4.188945	0.703906
C	-2.689442	-1.886261	0.273990
C	-4.700162	-2.951144	1.102919
H	-4.799469	-5.087216	0.893200
C	-3.933005	-1.818299	0.903825
H	-5.661052	-2.872929	1.592281
H	-4.297200	-0.859454	1.244857
F	-1.118959	-3.262278	-0.838341
C	-1.937126	-0.601105	0.136477
O	-2.488503	0.460929	0.348081
N	-0.618743	-0.653116	-0.189215
H	-0.136375	-1.534469	-0.279154
C	0.135077	0.532924	-0.241130
C	1.024932	0.864964	0.781021
C	0.008998	1.413427	-1.311314
C	1.751021	2.043607	0.737032
C	0.720568	2.601554	-1.357915
C	1.596993	2.919595	-0.329066
H	2.430669	2.280671	1.540745
H	0.582158	3.253271	-2.207821
Br	-1.122545	0.984123	-2.743570
C	1.212485	-0.082986	1.936112
F	0.066557	-0.349121	2.568382
F	1.713468	-1.253515	1.520570
F	2.056467	0.399041	2.848762
C	2.377729	4.221713	-0.314913
F	3.330489	4.175516	0.670457
C	3.182364	4.458466	-1.615028
F	2.393632	4.751498	-2.645394
F	3.871375	3.362571	-1.914806
F	4.044703	5.455299	-1.467202
C	1.453031	5.402571	0.065153
F	0.944941	5.183577	1.272987
F	2.104024	6.560261	0.101369
F	0.446665	5.522814	-0.793907
C	-3.178405	-6.295380	-1.355438
H	-4.134274	-5.819589	-1.553579
H	-2.607833	-6.311341	-2.284442
H	-3.365299	-7.321513	-1.042089

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	C6	1.387097
C1	H7	1.082256
C1	C2	1.387796
C2	C3	1.388623
C2	H8	1.082450
C3	H9	1.082078
C3	C4	1.385707
C4	H10	1.082746
C4	C5	1.392802
C5	C12	1.493254
C5	C6	1.392451
C6	H11	1.082151
C12	N14	1.360178
C12	O13	1.219990
N14	C15	1.409466
N14	C52	1.457309
C15	C17	1.387400
C15	C16	1.388694
C16	C18	1.388642
C16	F24	1.339361
C17	C19	1.384548
C17	H20	1.082836
C18	C21	1.395622
C18	C25	1.495498
C19	C21	1.382572
C19	H22	1.081158
C21	H23	1.080891
C25	N27	1.359012
C25	O26	1.215199
N27	H28	1.008737
N27	C29	1.406283
C29	C31	1.391573
C29	C30	1.395308
C30	C38	1.505995
C30	C32	1.385041
C31	C33	1.385695
C31	Br37	1.875113
C32	H35	1.078923
C32	C34	1.388396
C33	H36	1.079922
C33	C34	1.388453
C34	C42	1.518308
C38	F39	1.335569
C38	F41	1.333261
C38	F40	1.339327
C42	F43	1.371437
C42	C48	1.547237
C42	C44	1.547187
C44	F47	1.326332
C44	F46	1.328755
C44	F45	1.330271
C48	F51	1.328614
C48	F50	1.328665
C48	F49	1.328524
C52	H54	1.090347
C52	H53	1.085966
C52	H55	1.089067

Solvation input


CPCM Dielectric	-0.03751509Eh
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	-4893.91419612	Eh
Nuclear Repulsion	5938.74202441	Eh
Electronic Energy	-10832.65622053	Eh
One Electron Energy	-18608.45743116	Eh
Two Electron Energy	7775.80121063	Eh
Potential Energy	-9775.83148327	Eh
Kinetic Energy	4881.91728715	Eh
Virial Ratio	2.00245742
Dispersion correction	-0.035405114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.11634	25.92149	-1.19485
y	-81.53368	81.35041	-0.18327
z	34.70970	-34.37911	0.33059
μ [Debye]			3.18541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.91419612	Eh
Final Single Point Energy	-4893.94960124
CPCM Dielectric	-0.03751509	Eh
Nuclear Repulsion	5938.74202441	Eh
Dispersion correction	-0.035405114	Eh

Report data

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