Broflanilide_CONF50_water

Title:	Broflanilide_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348419
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_CONF50_water
C	-0.570834	-8.347822	1.890617
C	0.603184	-7.643621	2.121615
C	0.872461	-6.489262	1.398274
C	-0.038721	-6.024826	0.461995
C	-1.219410	-6.726413	0.234295
C	-1.473708	-7.899144	0.938904
H	-0.783455	-9.249253	2.449889
H	1.310553	-7.997012	2.860281
H	1.793659	-5.946560	1.563457
H	0.188531	-5.129139	-0.101639
H	-2.386026	-8.453330	0.757865
C	-2.196309	-6.302448	-0.809389
O	-2.580713	-7.093324	-1.660852
N	-2.624192	-5.016220	-0.797698
C	-2.456322	-4.181184	0.328972
C	-1.757337	-2.988080	0.201325
C	-2.986191	-4.509958	1.567447
C	-1.572916	-2.112109	1.261693
C	-2.793628	-3.670865	2.653779
H	-3.545156	-5.430474	1.675616
C	-2.094409	-2.488934	2.500910
H	-3.201252	-3.935275	3.619153
H	-1.959673	-1.834595	3.350635
F	-1.232890	-2.717725	-0.999388
C	-0.840984	-0.812703	1.198862
O	-0.381817	-0.303726	2.205716
N	-0.737904	-0.201682	-0.006249
H	-1.200734	-0.573721	-0.822588
C	-0.132406	1.063119	-0.117826
C	-0.908958	2.214467	-0.248650
C	1.251717	1.200829	-0.118581
C	-0.318893	3.455606	-0.405852
C	1.853166	2.441385	-0.261953
C	1.063980	3.573476	-0.408013
H	-0.940598	4.329648	-0.521434
H	2.931612	2.496549	-0.264431
Br	2.344222	-0.314501	0.048177
C	-2.409610	2.104118	-0.212634
F	-2.876658	1.345143	-1.209075
F	-2.836775	1.562202	0.932580
F	-3.002922	3.292667	-0.321834
C	1.665327	4.948019	-0.627848
F	0.690108	5.902859	-0.495465
C	2.721416	5.327490	0.436676
F	3.843664	4.627125	0.305165
F	2.228056	5.096282	1.648290
F	3.030532	6.615302	0.360353
C	2.165496	5.079625	-2.083023
F	1.149404	4.851855	-2.908284
F	2.637043	6.293834	-2.340880
F	3.121535	4.195902	-2.346271
C	-3.514358	-4.570175	-1.864017
H	-3.789497	-3.533977	-1.693620
H	-3.029336	-4.642601	-2.835761
H	-4.431406	-5.159031	-1.882179

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	1.388372
C1	H7	1.081929
C1	C6	1.386453
C2	C3	1.388624
C2	H8	1.082074
C3	H9	1.081858
C3	C4	1.386568
C4	H10	1.082396
C4	C5	1.392156
C5	C6	1.391560
C5	C12	1.491092
C6	H11	1.082692
C12	N14	1.355582
C12	O13	1.224026
N14	C52	1.458900
N14	C15	1.412392
C15	C17	1.386605
C15	C16	1.388658
C16	C18	1.387702
C16	F24	1.337852
C17	C19	1.386101
C17	H20	1.082355
C18	C25	1.492692
C18	C21	1.396285
C19	C21	1.381751
C19	H22	1.080748
C21	H23	1.080901
C25	N27	1.355088
C25	O26	1.218050
N27	C29	1.406698
N27	H28	1.009472
C29	C31	1.390957
C29	C30	1.394901
C30	C38	1.505135
C30	C32	1.383226
C31	C33	1.386101
C31	Br37	1.875527
C32	C34	1.387889
C32	H35	1.078808
C33	C34	1.387724
C33	H36	1.079859
C34	C42	1.516349
C38	F40	1.337033
C38	F39	1.336814
C38	F41	1.332889
C42	C48	1.544352
C42	F43	1.371239
C42	C44	1.546782
C44	F46	1.328484
C44	F47	1.326589
C44	F45	1.329378
C48	F50	1.327837
C48	F51	1.328261
C48	F49	1.328675
C52	H54	1.088475
C52	H55	1.089981
C52	H53	1.085561

Solvation input


CPCM Dielectric	-0.04819132Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
O	1.5200
N	1.8900
F	1.7300
Br	3.0600

Total SCF energy

	Value	Units
Total Energy	-4893.89997439	Eh
Nuclear Repulsion	5769.68885360	Eh
Electronic Energy	-10663.58882799	Eh
One Electron Energy	-18269.39576200	Eh
Two Electron Energy	7605.80693401	Eh
Potential Energy	-9775.83470568	Eh
Kinetic Energy	4881.93473129	Eh
Virial Ratio	2.00245092
Dispersion correction	-0.033371350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.75285	45.27756	-0.47529
y	-87.04190	87.28944	0.24753
z	13.94518	-13.58751	0.35767
μ [Debye]			1.63764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.89997439	Eh
Final Single Point Energy	-4893.93334574
CPCM Dielectric	-0.04819132	Eh
Nuclear Repulsion	5769.6888536	Eh
Dispersion correction	-0.033371350	Eh

Report data

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