Broflanilide_CONF24_water

Title:	Broflanilide_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348428
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_CONF24_water
C	1.533613	-3.534653	1.347447
C	1.574781	-3.532428	-0.040864
C	0.560998	-4.148387	-0.762708
C	-0.506606	-4.740181	-0.103070
C	-0.562381	-4.722767	1.288394
C	0.475709	-4.137764	2.009589
H	2.327543	-3.068396	1.915471
H	2.399086	-3.059355	-0.558437
H	0.598816	-4.167470	-1.843789
H	-1.286585	-5.218087	-0.681129
H	0.447321	-4.130389	3.091711
C	-1.683345	-5.341481	2.058701
O	-1.448411	-6.096891	2.992598
N	-2.961702	-5.046102	1.704426
C	-3.273623	-4.076674	0.732077
C	-2.784500	-2.784214	0.849220
C	-4.067757	-4.377427	-0.367677
C	-2.952436	-1.841015	-0.147431
C	-4.325624	-3.418422	-1.334371
H	-4.469320	-5.377296	-0.471474
C	-3.756610	-2.158799	-1.236498
H	-4.945993	-3.666136	-2.184189
H	-3.916667	-1.427350	-2.017672
F	-2.107877	-2.449788	1.952537
C	-2.271817	-0.515667	-0.108545
O	-2.867961	0.532127	-0.268262
N	-0.927217	-0.583669	0.039565
H	-0.462085	-1.481318	0.111752
C	-0.124183	0.567733	-0.049993
C	0.374216	1.191466	1.091608
C	0.203968	1.100653	-1.292124
C	1.180052	2.313070	0.990485
C	1.005371	2.224270	-1.406310
C	1.497052	2.830564	-0.258729
H	1.557099	2.781838	1.886239
H	1.236687	2.599196	-2.392313
Br	-0.419542	0.270341	-2.855072
C	0.031702	0.626979	2.445713
F	0.449123	-0.635986	2.575668
F	0.593001	1.321326	3.435552
F	-1.287681	0.634754	2.663726
C	2.379964	4.060745	-0.335086
F	2.814008	4.394276	0.921251
C	3.676840	3.797224	-1.137354
F	4.238904	2.673488	-0.706144
F	4.548986	4.783105	-0.971550
F	3.443208	3.669169	-2.440024
C	1.580092	5.291569	-0.821629
F	0.521403	5.458693	-0.036081
F	2.308536	6.400443	-0.770729
F	1.148411	5.136339	-2.069144
C	-4.050905	-5.736327	2.386338
H	-4.061982	-6.798912	2.146679
H	-3.969056	-5.618733	3.465971
H	-4.994895	-5.301214	2.073034

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	1.081837
C1	C6	1.386123
C1	C2	1.388923
C2	H8	1.082201
C2	C3	1.388604
C3	H9	1.081911
C3	C4	1.387487
C4	H10	1.082088
C4	C5	1.392690
C5	C12	1.494236
C5	C6	1.392832
C6	H11	1.082519
C12	N14	1.359028
C12	O13	1.223929
N14	C52	1.458690
N14	C15	1.408030
C15	C17	1.389446
C15	C16	1.386873
C16	F24	1.336775
C16	C18	1.382440
C17	H20	1.082481
C17	C19	1.385887
C18	C25	1.490403
C18	C21	1.390593
C19	H22	1.080930
C19	C21	1.385643
C21	H23	1.082067
C25	N27	1.354441
C25	O26	1.216047
N27	C29	1.406631
N27	H28	1.013574
C29	C30	1.393089
C29	C31	1.390890
C30	C38	1.506506
C30	C32	1.384772
C31	C33	1.384847
C31	Br37	1.876430
C32	C34	1.388821
C32	H35	1.079020
C33	H36	1.079944
C33	C34	1.387907
C34	C42	1.516149
C38	F40	1.333025
C38	F39	1.336491
C38	F41	1.337296
C42	F43	1.370409
C42	C48	1.546430
C42	C44	1.547567
C44	F47	1.329636
C44	F46	1.326684
C44	F45	1.328398
C48	F50	1.327713
C48	F51	1.329187
C48	F49	1.328849
C52	H54	1.089098
C52	H55	1.085633
C52	H53	1.089333

Solvation input


CPCM Dielectric	-0.05023548Eh
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	-4893.89782904	Eh
Nuclear Repulsion	6039.02977099	Eh
Electronic Energy	-10932.92760003	Eh
One Electron Energy	-18808.20398198	Eh
Two Electron Energy	7875.27638195	Eh
Potential Energy	-9775.83148907	Eh
Kinetic Energy	4881.93366003	Eh
Virial Ratio	2.00245070
Dispersion correction	-0.038236236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.26768	30.21812	-0.04957
y	-72.61108	71.72421	-0.88688
z	26.60597	-29.04898	-2.44301
μ [Debye]			6.60737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.89782904	Eh
Final Single Point Energy	-4893.93606528
CPCM Dielectric	-0.05023548	Eh
Nuclear Repulsion	6039.02977099	Eh
Dispersion correction	-0.038236236	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License