Broflanilide_CONF63_gas

Title:	Broflanilide_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348460
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_CONF63_gas
C	-1.299145	-8.038593	2.960201
C	-0.738836	-7.042558	3.746652
C	-0.140086	-5.943829	3.147748
C	-0.125948	-5.826544	1.767641
C	-0.699818	-6.815859	0.975624
C	-1.265990	-7.933470	1.579312
H	-1.754291	-8.904105	3.423024
H	-0.758899	-7.127938	4.825075
H	0.317136	-5.175417	3.756618
H	0.356934	-4.972797	1.310737
H	-1.679568	-8.720619	0.962526
C	-0.659143	-6.767199	-0.516106
O	-0.401902	-7.750859	-1.172340
N	-0.899660	-5.552281	-1.115175
C	-1.672537	-4.552601	-0.490816
C	-1.182109	-3.254631	-0.397643
C	-2.934251	-4.811346	0.024741
C	-1.905082	-2.207558	0.156307
C	-3.670335	-3.798875	0.617843
H	-3.332279	-5.815563	-0.037754
C	-3.167353	-2.514281	0.667845
H	-4.648186	-4.011390	1.026435
H	-3.748160	-1.714821	1.105078
F	0.059928	-3.052413	-0.873537
C	-1.492538	-0.767381	0.251521
O	-2.271124	0.069655	0.638516
N	-0.212888	-0.440472	-0.102252
H	0.393809	-1.132967	-0.506395
C	0.206980	0.899745	-0.107758
C	0.430857	1.573919	-1.310123
C	0.426708	1.592569	1.079006
C	0.863093	2.888322	-1.323294
C	0.832936	2.918429	1.072016
C	1.048379	3.574974	-0.129354
H	1.033372	3.369553	-2.272369
H	0.984576	3.425382	2.013069
Br	0.223131	0.725870	2.724165
C	0.182912	0.861047	-2.613164
F	0.947997	-0.234684	-2.723826
F	-1.086409	0.473101	-2.730374
F	0.460779	1.632596	-3.663851
C	1.502557	5.022220	-0.097802
F	1.450204	5.492224	1.188498
C	2.988293	5.141762	-0.509038
F	3.172470	4.765790	-1.772510
F	3.717958	4.351048	0.271041
F	3.441912	6.380611	-0.376067
C	0.549678	5.949958	-0.890086
F	-0.695544	5.752114	-0.476288
F	0.849072	7.227231	-0.701452
F	0.597522	5.706884	-2.199412
C	-0.763164	-5.492510	-2.564790
H	-0.848091	-4.460696	-2.894069
H	0.208382	-5.874726	-2.868530
H	-1.534654	-6.080240	-3.065189

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	1.385281
C1	H7	1.081884
C1	C2	1.387277
C2	C3	1.387225
C2	H8	1.081984
C3	H9	1.081772
C3	C4	1.385154
C4	H10	1.082044
C4	C5	1.391173
C5	C6	1.390699
C5	C12	1.493078
C6	H11	1.082162
C12	O13	1.210125
C12	N14	1.375775
N14	C52	1.457253
N14	C15	1.409441
C15	C17	1.387325
C15	C16	1.390657
C16	C18	1.387772
C16	F24	1.345371
C17	C19	1.385167
C17	H20	1.082028
C18	C21	1.396094
C18	C25	1.501122
C19	C21	1.380461
C19	H22	1.080880
C21	H23	1.080577
C25	O26	1.206893
C25	N27	1.367307
N27	H28	1.005466
N27	C29	1.404458
C29	C31	1.391652
C29	C30	1.396536
C30	C32	1.383711
C30	C38	1.505848
C31	Br37	1.870604
C31	C33	1.386714
C32	H35	1.077646
C32	C34	1.389717
C33	H36	1.079619
C33	C34	1.385914
C34	C42	1.517166
C38	F41	1.332832
C38	F39	1.340980
C38	F40	1.332447
C42	F43	1.370479
C42	C44	1.546227
C42	C48	1.548028
C44	F47	1.325971
C44	F45	1.331029
C44	F46	1.328971
C48	F50	1.325385
C48	F51	1.332557
C48	F49	1.327007
C52	H55	1.091340
C52	H53	1.086406
C52	H54	1.087313

Total SCF energy

	Value	Units
Total Energy	-4893.88862839	Eh
Nuclear Repulsion	5759.79120059	Eh
Electronic Energy	-10653.67982899	Eh
One Electron Energy	-18250.02447725	Eh
Two Electron Energy	7596.34464826	Eh
Potential Energy	-9775.86038590	Eh
Kinetic Energy	4881.97175751	Eh
Virial Ratio	2.00244100
Dispersion correction	-0.032917787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.81126	27.49233	-0.31893
y	-96.40114	96.15539	-0.24575
z	-5.76213	6.39180	0.62968
μ [Debye]			1.89974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.88862839	Eh
Final Single Point Energy	-4893.92154618
Nuclear Repulsion	5759.79120059	Eh
Dispersion correction	-0.032917787	Eh

Report data

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