Broflanilide_CONF30_water

Title:	Broflanilide_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348423
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_CONF30_water
C	1.325752	-3.382977	0.635077
C	1.083848	-3.430560	-0.732346
C	-0.027931	-4.108394	-1.215697
C	-0.914318	-4.709376	-0.334363
C	-0.683974	-4.646010	1.037383
C	0.452579	-4.001968	1.517289
H	2.194770	-2.862795	1.015456
H	1.762889	-2.943698	-1.419946
H	-0.212133	-4.162095	-2.280271
H	-1.782567	-5.227285	-0.721432
H	0.643595	-3.958430	2.581940
C	-1.617880	-5.265516	2.025701
O	-1.207419	-6.058069	2.862436
N	-2.931822	-4.924837	1.963166
C	-3.392479	-3.898657	1.114608
C	-2.826208	-2.633128	1.175853
C	-4.396832	-4.120670	0.180979
C	-3.116081	-1.649529	0.245954
C	-4.784397	-3.114246	-0.688622
H	-4.859881	-5.097651	0.125983
C	-4.132674	-1.891837	-0.673326
H	-5.569938	-3.298042	-1.407858
H	-4.392507	-1.129192	-1.395238
F	-1.948925	-2.372718	2.149553
C	-2.354353	-0.372577	0.142392
O	-2.901219	0.694826	-0.062853
N	-1.005902	-0.504046	0.203048
H	-0.585910	-1.425518	0.236027
C	-0.151339	0.578123	-0.085394
C	0.385976	1.365049	0.931759
C	0.199941	0.868870	-1.398517
C	1.247489	2.409660	0.641604
C	1.060777	1.911816	-1.701950
C	1.580884	2.690141	-0.679067
H	1.649005	2.993883	1.454959
H	1.317065	2.107913	-2.732918
Br	-0.487709	-0.180367	-2.794110
C	0.052326	1.040889	2.363723
F	0.496266	-0.173397	2.702657
F	0.600553	1.910296	3.213330
F	-1.263562	1.060480	2.592055
C	2.539617	3.807770	-1.049721
F	2.496431	4.018901	-2.403903
C	2.138541	5.170177	-0.433365
F	2.370748	5.213628	0.875168
F	0.843427	5.379711	-0.636629
F	2.804120	6.167720	-1.000731
C	4.000766	3.391539	-0.755198
F	4.869140	4.322394	-1.134252
F	4.186238	3.149701	0.537284
F	4.278439	2.280384	-1.429808
C	-3.872328	-5.608998	2.843089
H	-4.869536	-5.216231	2.670520
H	-3.885183	-6.680496	2.648604
H	-3.620606	-5.443298	3.890303

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	1.389470
C1	H7	1.081883
C1	C6	1.387040
C2	H8	1.082093
C2	C3	1.388935
C3	C4	1.386943
C3	H9	1.081726
C4	C5	1.392394
C4	H10	1.082547
C5	C12	1.494236
C5	C6	1.391709
C6	H11	1.082527
C12	N14	1.358829
C12	O13	1.223415
N14	C15	1.409007
N14	C52	1.458387
C15	C16	1.387796
C15	C17	1.389128
C16	F24	1.336237
C16	C18	1.384271
C17	H20	1.082558
C17	C19	1.385389
C18	C25	1.490490
C18	C21	1.391851
C19	C21	1.385374
C19	H22	1.080813
C21	H23	1.081803
C25	N27	1.356202
C25	O26	1.216773
N27	C29	1.408746
N27	H28	1.013209
C29	C30	1.393758
C29	C31	1.390044
C30	C38	1.505630
C30	C32	1.384777
C31	C33	1.385946
C31	Br37	1.876550
C32	C34	1.390681
C32	H35	1.078924
C33	H36	1.080293
C33	C34	1.386575
C34	C42	1.518436
C38	F40	1.333512
C38	F39	1.336581
C38	F41	1.335695
C42	C48	1.547562
C42	F43	1.371222
C42	C44	1.548196
C44	F45	1.329687
C44	F46	1.327607
C44	F47	1.326647
C48	F49	1.328249
C48	F51	1.329235
C48	F50	1.327929
C52	H55	1.089714
C52	H53	1.085573
C52	H54	1.089081

Solvation input


CPCM Dielectric	-0.04973155Eh
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	-4893.89700995	Eh
Nuclear Repulsion	6059.53462504	Eh
Electronic Energy	-10953.43163499	Eh
One Electron Energy	-18849.09545483	Eh
Two Electron Energy	7895.66381984	Eh
Potential Energy	-9775.81075892	Eh
Kinetic Energy	4881.91374897	Eh
Virial Ratio	2.00245462
Dispersion correction	-0.038962903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.69371	34.09438	-0.59933
y	-66.71275	65.77708	-0.93567
z	25.51776	-27.48124	-1.96349
μ [Debye]			5.73453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.89700995	Eh
Final Single Point Energy	-4893.93597285
CPCM Dielectric	-0.04973155	Eh
Nuclear Repulsion	6059.53462504	Eh
Dispersion correction	-0.038962903	Eh

Report data

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