Broflanilide_CONF43_octanol

Title:	Broflanilide_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348448
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_CONF43_octanol
C	-0.443669	-4.265789	3.325434
C	0.864631	-3.866255	3.090912
C	1.454174	-4.116758	1.858465
C	0.736407	-4.759989	0.862318
C	-0.587093	-5.132423	1.083439
C	-1.171475	-4.891174	2.323667
H	-0.901379	-4.088871	4.289935
H	1.428490	-3.371206	3.870854
H	2.476855	-3.814560	1.673588
H	1.203032	-4.958585	-0.094343
H	-2.188682	-5.203060	2.522496
C	-1.310490	-5.846434	-0.010398
O	-0.787803	-6.781505	-0.594066
N	-2.570185	-5.438381	-0.321487
C	-3.108166	-4.219442	0.137445
C	-2.451577	-3.021255	-0.111849
C	-4.315396	-4.178257	0.821861
C	-2.922638	-1.805493	0.359503
C	-4.835500	-2.970735	1.258670
H	-4.839184	-5.104849	1.021120
C	-4.141968	-1.794791	1.033800
H	-5.776217	-2.950265	1.791297
H	-4.539791	-0.855755	1.394431
F	-1.331467	-3.060931	-0.840361
C	-2.232682	-0.498983	0.150507
O	-2.860268	0.524175	-0.031024
N	-0.877445	-0.510076	0.228791
H	-0.385272	-1.350134	0.498639
C	-0.130350	0.670059	0.074692
C	0.432384	1.310318	1.179133
C	0.083598	1.221989	-1.184610
C	1.201491	2.451498	1.024505
C	0.845294	2.367821	-1.349585
C	1.409683	2.983886	-0.240963
H	1.632827	2.926317	1.892066
H	0.990965	2.752632	-2.348036
Br	-0.615971	0.378412	-2.705636
C	0.190481	0.747580	2.554948
F	0.779324	1.469794	3.506285
F	-1.112626	0.704990	2.846362
F	0.660815	-0.499659	2.671795
C	2.287874	4.213596	-0.380772
F	2.675881	4.651097	0.859407
C	3.611695	3.863266	-1.101430
F	4.184536	2.838151	-0.478653
F	4.466918	4.877564	-1.080771
F	3.407935	3.519277	-2.369229
C	1.521765	5.412847	-0.988948
F	0.422385	5.628620	-0.275097
F	2.251606	6.521242	-0.959414
F	1.163648	5.193656	-2.250313
C	-3.317044	-6.207032	-1.309227
H	-4.303701	-5.770257	-1.428191
H	-2.821681	-6.193079	-2.279895
H	-3.436236	-7.241219	-0.991613

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	1.387208
C1	H7	1.082156
C1	C2	1.387904
C2	H8	1.082275
C2	C3	1.388970
C3	H9	1.082303
C3	C4	1.386090
C4	H10	1.082765
C4	C5	1.392571
C5	C12	1.493183
C5	C6	1.392074
C6	H11	1.082366
C12	N14	1.360189
C12	O13	1.219929
N14	C52	1.457482
N14	C15	1.409203
C15	C17	1.388354
C15	C16	1.388852
C16	C18	1.386416
C16	F24	1.336769
C17	C19	1.385431
C17	H20	1.082881
C18	C21	1.393398
C18	C25	1.492209
C19	C21	1.383618
C19	H22	1.081230
C21	H23	1.081715
C25	O26	1.213948
C25	N27	1.357541
N27	H28	1.010322
N27	C29	1.405210
C29	C31	1.391489
C29	C30	1.395131
C30	C32	1.384820
C30	C38	1.506007
C31	C33	1.385759
C31	Br37	1.874710
C32	C34	1.388593
C32	H35	1.078965
C33	H36	1.079909
C33	C34	1.388205
C34	C42	1.517548
C38	F39	1.331680
C38	F41	1.338085
C38	F40	1.335973
C42	F43	1.371131
C42	C48	1.547580
C42	C44	1.547443
C44	F47	1.329346
C44	F46	1.326889
C44	F45	1.329232
C48	F50	1.327433
C48	F51	1.329411
C48	F49	1.328449
C52	H54	1.089851
C52	H53	1.085549
C52	H55	1.088406

Solvation input


CPCM Dielectric	-0.03922926Eh
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	-4893.91474365	Eh
Nuclear Repulsion	5956.19854350	Eh
Electronic Energy	-10850.11328714	Eh
One Electron Energy	-18643.03892083	Eh
Two Electron Energy	7792.92563369	Eh
Potential Energy	-9775.84452496	Eh
Kinetic Energy	4881.92978131	Eh
Virial Ratio	2.00245496
Dispersion correction	-0.035642957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.14374	30.27351	-0.87024
y	-75.40068	75.08563	-0.31505
z	34.58025	-33.58298	0.99728
μ [Debye]			3.45827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.91474365	Eh
Final Single Point Energy	-4893.9503866
CPCM Dielectric	-0.03922926	Eh
Nuclear Repulsion	5956.1985435	Eh
Dispersion correction	-0.035642957	Eh

Report data

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