Broflanilide_CONF38_octanol

Title:	Broflanilide_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348449
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_CONF38_octanol
C	0.406782	-5.096927	1.807482
C	1.513125	-4.722070	1.058110
C	1.411539	-4.621302	-0.323145
C	0.207649	-4.893723	-0.952567
C	-0.912383	-5.242614	-0.201473
C	-0.805601	-5.350041	1.182346
H	0.485286	-5.192517	2.882571
H	2.455757	-4.515631	1.548826
H	2.272414	-4.332424	-0.911922
H	0.135414	-4.818306	-2.030295
H	-1.656968	-5.651054	1.779096
C	-2.174553	-5.562394	-0.933158
O	-2.161844	-6.320438	-1.889363
N	-3.335128	-5.005290	-0.494208
C	-3.369224	-3.963572	0.454671
C	-2.694330	-2.774439	0.216107
C	-4.092922	-4.087186	1.631695
C	-2.646089	-1.737370	1.138977
C	-4.105936	-3.054154	2.553697
H	-4.632215	-5.006051	1.824893
C	-3.376008	-1.904365	2.316556
H	-4.668829	-3.155923	3.471073
H	-3.365359	-1.115130	3.055166
F	-2.061017	-2.669061	-0.960213
C	-1.867840	-0.466853	1.005372
O	-1.875055	0.359624	1.897838
N	-1.137594	-0.269189	-0.119556
H	-1.115909	-0.946253	-0.866490
C	-0.298455	0.855679	-0.222117
C	-0.719948	2.006587	-0.884025
C	0.977881	0.839436	0.330986
C	0.111097	3.109723	-0.984741
C	1.816144	1.938063	0.240145
C	1.377983	3.078767	-0.418126
H	-0.230851	3.992358	-1.502615
H	2.797565	1.880513	0.686915
Br	1.598668	-0.707882	1.191616
C	-2.089587	2.031934	-1.511078
F	-2.223098	1.078073	-2.439310
F	-3.057263	1.844644	-0.609526
F	-2.341846	3.194687	-2.112394
C	2.270170	4.296588	-0.559472
F	1.584955	5.303256	-1.189465
C	2.661733	4.884867	0.816936
F	3.494409	4.088054	1.479924
F	1.566921	5.043267	1.552194
F	3.244008	6.069837	0.686846
C	3.467392	3.992868	-1.490786
F	3.002904	3.502822	-2.635405
F	4.168674	5.085548	-1.767590
F	4.292116	3.094645	-0.961805
C	-4.572907	-5.378569	-1.166519
H	-4.747595	-6.450622	-1.099179
H	-5.403315	-4.865428	-0.691926
H	-4.552401	-5.090261	-2.217439

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	1.387348
C1	C2	1.387830
C1	H7	1.082181
C2	H8	1.082578
C2	C3	1.388647
C3	H9	1.082227
C3	C4	1.385546
C4	H10	1.082776
C4	C5	1.392960
C5	C6	1.392084
C5	C12	1.493551
C6	H11	1.082379
C12	N14	1.360138
C12	O13	1.220295
N14	C15	1.409507
N14	C52	1.457201
C15	C17	1.387229
C15	C16	1.387960
C16	C18	1.389075
C16	F24	1.340119
C17	C19	1.384707
C17	H20	1.082809
C18	C25	1.495906
C18	C21	1.395479
C19	C21	1.382406
C19	H22	1.081103
C21	H23	1.080995
C25	N27	1.355652
C25	O26	1.216393
N27	H28	1.008363
N27	C29	1.407125
C29	C30	1.392971
C29	C31	1.391122
C30	C32	1.384806
C30	C38	1.506569
C31	Br37	1.876234
C31	C33	1.384889
C32	H35	1.078965
C32	C34	1.388168
C33	H36	1.079862
C33	C34	1.387988
C34	C42	1.516267
C38	F40	1.335766
C38	F41	1.333120
C38	F39	1.337644
C42	C44	1.547221
C42	F43	1.371055
C42	C48	1.546911
C44	F47	1.326696
C44	F45	1.329591
C44	F46	1.328273
C48	F51	1.329208
C48	F49	1.328927
C48	F50	1.327542
C52	H55	1.089943
C52	H54	1.085417
C52	H53	1.088278

Solvation input


CPCM Dielectric	-0.03838002Eh
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	-4893.91413187	Eh
Nuclear Repulsion	5953.25592118	Eh
Electronic Energy	-10847.17005306	Eh
One Electron Energy	-18637.35361011	Eh
Two Electron Energy	7790.18355705	Eh
Potential Energy	-9775.85015235	Eh
Kinetic Energy	4881.93602047	Eh
Virial Ratio	2.00245356
Dispersion correction	-0.035365903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.69328	46.24220	-0.45107
y	-68.80839	68.24160	-0.56679
z	2.64040	-1.66680	0.97360
μ [Debye]			3.08452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.91413187	Eh
Final Single Point Energy	-4893.94949778
CPCM Dielectric	-0.03838002	Eh
Nuclear Repulsion	5953.25592118	Eh
Dispersion correction	-0.035365903	Eh

Report data

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