Broflanilide_CONF45_octanol

Title:	Broflanilide_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348447
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_CONF45_octanol
C	-0.461419	-4.398231	3.433594
C	0.820593	-3.941032	3.161292
C	1.353002	-4.091083	1.887247
C	0.603548	-4.690202	0.886350
C	-0.695895	-5.116496	1.147438
C	-1.221653	-4.978046	2.429049
H	-0.874049	-4.299743	4.429077
H	1.407886	-3.477067	3.943085
H	2.356279	-3.745928	1.673523
H	1.025984	-4.810638	-0.103387
H	-2.218779	-5.333472	2.654601
C	-1.466925	-5.762734	0.043871
O	-0.972849	-6.652348	-0.628978
N	-2.742920	-5.336942	-0.165315
C	-3.216754	-4.119182	0.366508
C	-2.554090	-2.930915	0.089640
C	-4.353479	-4.070817	1.160084
C	-2.935970	-1.717497	0.644418
C	-4.793560	-2.864531	1.680240
H	-4.882193	-4.990007	1.378706
C	-4.085394	-1.702281	1.432403
H	-5.680113	-2.834734	2.298086
H	-4.418045	-0.767204	1.862169
F	-1.514691	-2.986520	-0.749924
C	-2.232498	-0.418844	0.426439
O	-2.834781	0.635788	0.445713
N	-0.888203	-0.470555	0.248059
H	-0.383052	-1.339837	0.345651
C	-0.146590	0.683651	-0.051770
C	0.693291	1.265378	0.898707
C	-0.205917	1.259064	-1.316814
C	1.478883	2.359056	0.579537
C	0.554842	2.371317	-1.637130
C	1.407779	2.917184	-0.691147
H	2.132896	2.768725	1.333217
H	0.487581	2.792051	-2.629642
Br	-1.285940	0.492425	-2.645417
C	0.736445	0.694983	2.291940
F	1.191637	-0.563836	2.301177
F	1.535114	1.398802	3.096109
F	-0.475914	0.684358	2.855905
C	2.284810	4.080778	-1.108512
F	1.867076	4.558461	-2.324521
C	2.169488	5.295993	-0.158285
F	2.725323	5.063264	1.027420
F	0.886118	5.581890	0.033471
F	2.754596	6.366258	-0.680693
C	3.733181	3.593874	-1.345972
F	3.716029	2.642751	-2.274338
F	4.526019	4.567746	-1.776043
F	4.265508	3.084847	-0.240645
C	-3.539044	-6.005217	-1.186456
H	-3.515099	-7.085165	-1.049145
H	-4.571090	-5.675597	-1.105388
H	-3.181931	-5.769285	-2.191465

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	1.082104
C1	C6	1.386814
C1	C2	1.388068
C2	C3	1.388944
C2	H8	1.082302
C3	H9	1.082301
C3	C4	1.386513
C4	H10	1.082837
C4	C5	1.392281
C5	C12	1.493309
C5	C6	1.392163
C6	H11	1.082341
C12	N14	1.361331
C12	O13	1.219938
N14	C15	1.410778
N14	C52	1.457098
C15	C16	1.388437
C15	C17	1.387172
C16	C18	1.387802
C16	F24	1.337277
C17	C19	1.385409
C17	H20	1.082702
C18	C21	1.393674
C18	C25	1.492946
C19	H22	1.081017
C19	C21	1.383383
C21	H23	1.081538
C25	O26	1.214646
C25	N27	1.357064
N27	H28	1.010125
N27	C29	1.404307
C29	C30	1.395426
C29	C31	1.391027
C30	C32	1.383892
C30	C38	1.506091
C31	C33	1.385086
C31	Br37	1.875999
C32	C34	1.389676
C32	H35	1.078701
C33	C34	1.385769
C33	H36	1.080102
C34	C42	1.515694
C38	F39	1.338623
C38	F40	1.334137
C38	F41	1.337155
C42	F43	1.371627
C42	C48	1.546364
C42	C44	1.546925
C44	F45	1.330042
C44	F46	1.328739
C44	F47	1.326925
C48	F49	1.329208
C48	F50	1.327396
C48	F51	1.328243
C52	H55	1.092354
C52	H54	1.086435
C52	H53	1.088906

Solvation input


CPCM Dielectric	-0.03922103Eh
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	-4893.91459067	Eh
Nuclear Repulsion	5957.25271666	Eh
Electronic Energy	-10851.16730734	Eh
One Electron Energy	-18645.15486443	Eh
Two Electron Energy	7793.98755709	Eh
Potential Energy	-9775.84038023	Eh
Kinetic Energy	4881.92578956	Eh
Virial Ratio	2.00245575
Dispersion correction	-0.035621392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.17913	28.30951	-0.86962
y	-74.60841	74.22606	-0.38236
z	35.47668	-34.41738	1.05929
μ [Debye]			3.61663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.91459067	Eh
Final Single Point Energy	-4893.95021206
CPCM Dielectric	-0.03922103	Eh
Nuclear Repulsion	5957.25271666	Eh
Dispersion correction	-0.035621392	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License