Broflanilide_CONF56_gas

Title:	Broflanilide_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348465
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_CONF56_gas
C	1.162653	-6.713665	1.001000
C	1.043479	-8.045124	0.630255
C	-0.146751	-8.721449	0.853966
C	-1.217604	-8.066160	1.439763
C	-1.115459	-6.720467	1.775824
C	0.086031	-6.051139	1.566925
H	2.095728	-6.188252	0.848215
H	1.881352	-8.557477	0.176230
H	-0.239393	-9.763465	0.578153
H	-2.140412	-8.596486	1.635481
H	0.195470	-5.016859	1.865316
C	-2.294040	-6.065309	2.417057
O	-2.941830	-6.624432	3.272809
N	-2.607423	-4.790236	2.006798
C	-2.199167	-4.280347	0.758427
C	-1.517461	-3.070823	0.691390
C	-2.456216	-4.947227	-0.431248
C	-1.094422	-2.505120	-0.500666
C	-2.017118	-4.427483	-1.638080
H	-2.991870	-5.886884	-0.401334
C	-1.343824	-3.221560	-1.670948
H	-2.209344	-4.962735	-2.557219
H	-1.001255	-2.808977	-2.609263
F	-1.244639	-2.459733	1.856156
C	-0.374322	-1.200399	-0.657697
O	0.254108	-0.957804	-1.658428
N	-0.521636	-0.273543	0.338226
H	-0.975933	-0.514681	1.202190
C	0.003013	1.018633	0.179875
C	1.100311	1.455401	0.921902
C	-0.560561	1.901733	-0.738574
C	1.632125	2.718740	0.725473
C	-0.015712	3.155151	-0.960185
C	1.089033	3.566140	-0.229854
H	2.485425	3.033199	1.305560
H	-0.471729	3.792389	-1.702614
Br	-2.107048	1.422693	-1.679302
C	1.744919	0.525727	1.915533
F	2.291585	-0.528978	1.312719
F	2.710229	1.134867	2.604853
F	0.860053	0.065759	2.810397
C	1.765681	4.895804	-0.488589
F	2.580821	5.207934	0.567851
C	2.695321	4.769415	-1.718510
F	3.598120	3.824354	-1.485261
F	3.341044	5.899374	-1.977877
F	2.002807	4.425557	-2.800105
C	0.771724	6.079062	-0.588970
F	-0.128787	5.990885	0.384065
F	1.400418	7.237463	-0.469555
F	0.122777	6.084765	-1.754186
C	-3.713558	-4.130986	2.687512
H	-3.557733	-4.141456	3.763593
H	-3.779017	-3.098626	2.355811
H	-4.664313	-4.622741	2.474810

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	1.385037
C1	H7	1.081680
C1	C2	1.387241
C2	C3	1.387123
C2	H8	1.081978
C3	C4	1.385384
C3	H9	1.081875
C4	C5	1.390777
C4	H10	1.082186
C5	C12	1.493139
C5	C6	1.391121
C6	H11	1.082012
C12	N14	1.375621
C12	O13	1.210191
N14	C15	1.408932
N14	C52	1.456543
C15	C17	1.387851
C15	C16	1.390024
C16	C18	1.385633
C16	F24	1.343333
C17	H20	1.082024
C17	C19	1.385418
C18	C21	1.394650
C18	C25	1.498499
C19	H22	1.080862
C19	C21	1.381541
C21	H23	1.080747
C25	N27	1.368439
C25	O26	1.206333
N27	H28	1.005469
N27	C29	1.403585
C29	C30	1.394788
C29	C31	1.393208
C30	C32	1.384715
C30	C38	1.505694
C31	Br37	1.872450
C31	C33	1.384568
C32	C34	1.387691
C32	H35	1.078659
C33	C34	1.386635
C33	H36	1.079456
C34	C42	1.514200
C38	F40	1.333431
C38	F39	1.332153
C38	F41	1.339903
C42	C48	1.548589
C42	F43	1.370381
C42	C44	1.546903
C44	F46	1.327041
C44	F45	1.327626
C44	F47	1.329534
C48	F49	1.328718
C48	F50	1.323408
C48	F51	1.333751
C52	H53	1.087355
C52	H54	1.086314
C52	H55	1.091330

Total SCF energy

	Value	Units
Total Energy	-4893.88682047	Eh
Nuclear Repulsion	5765.05318988	Eh
Electronic Energy	-10658.94001035	Eh
One Electron Energy	-18260.63026487	Eh
Two Electron Energy	7601.69025452	Eh
Potential Energy	-9775.88169916	Eh
Kinetic Energy	4881.99487868	Eh
Virial Ratio	2.00243588
Dispersion correction	-0.033220857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.36425	10.72063	-0.64362
y	-101.43604	101.31940	-0.11664
z	23.50352	-24.19677	-0.69325
μ [Debye]			2.42265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.88682047	Eh
Final Single Point Energy	-4893.92004133
Nuclear Repulsion	5765.05318988	Eh
Dispersion correction	-0.033220857	Eh

Report data

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