Broflanilide_CONF57_gas

Title:	Broflanilide_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348464
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_CONF57_gas
C	-1.207135	-7.674667	3.697080
C	-0.572766	-6.617558	4.333072
C	-0.075548	-5.559912	3.585832
C	-0.235553	-5.545272	2.209887
C	-0.884519	-6.595867	1.568806
C	-1.348161	-7.671818	2.318921
H	-1.583895	-8.508504	4.274434
H	-0.455955	-6.622959	5.408748
H	0.438748	-4.743441	4.074687
H	0.172771	-4.722764	1.638047
H	-1.818677	-8.507693	1.818081
C	-1.028271	-6.665255	0.083171
O	-0.818362	-7.692723	-0.521093
N	-1.384808	-5.516356	-0.581036
C	-2.020073	-4.434480	0.057033
C	-1.479704	-3.158262	-0.049524
C	-3.184071	-4.590164	0.795120
C	-2.052531	-2.038173	0.534749
C	-3.769440	-3.499315	1.417261
H	-3.620816	-5.575883	0.885953
C	-3.215014	-2.241594	1.280313
H	-4.669821	-3.630902	2.000678
H	-3.677518	-1.384468	1.748669
F	-0.333588	-3.057599	-0.747297
C	-1.556339	-0.624478	0.449188
O	-2.170046	0.278563	0.964332
N	-0.399387	-0.393288	-0.238723
H	0.144471	-1.154675	-0.606836
C	0.094406	0.915209	-0.372550
C	1.173062	1.357544	0.393496
C	-0.467821	1.800736	-1.286351
C	1.682040	2.635037	0.235728
C	0.031323	3.084340	-1.444820
C	1.114623	3.503619	-0.689441
H	2.518641	2.940580	0.842529
H	-0.426710	3.742219	-2.167699
Br	-1.895114	1.249434	-2.364177
C	1.812767	0.419988	1.384030
F	2.378553	-0.623373	0.760435
F	2.775653	1.023420	2.081165
F	0.935108	-0.066084	2.260492
C	1.658907	4.902145	-0.911865
F	0.964032	5.512418	-1.924248
C	1.426243	5.800022	0.324502
F	2.115275	5.374590	1.380006
F	0.135846	5.776222	0.633149
F	1.772591	7.057878	0.087858
C	3.121541	4.862461	-1.413327
F	3.192889	4.049334	-2.460622
F	3.543837	6.059465	-1.793041
F	3.954500	4.408876	-0.478543
C	-1.420386	-5.581001	-2.036919
H	-0.441746	-5.839904	-2.435004
H	-2.137554	-6.326343	-2.381236
H	-1.713810	-4.613474	-2.432983

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	1.387224
C1	C6	1.385359
C1	H7	1.081929
C2	H8	1.082013
C2	C3	1.387158
C3	H9	1.081714
C3	C4	1.385294
C4	H10	1.081780
C4	C5	1.391363
C5	C6	1.391153
C5	C12	1.494186
C6	H11	1.082087
C12	N14	1.374139
C12	O13	1.210325
N14	C15	1.407533
N14	C52	1.457752
C15	C16	1.389995
C15	C17	1.387048
C16	C18	1.387121
C16	F24	1.345586
C17	C19	1.385521
C17	H20	1.081961
C18	C21	1.395927
C18	C25	1.500687
C19	C21	1.381306
C19	H22	1.080915
C21	H23	1.080709
C25	O26	1.207267
C25	N27	1.365726
N27	H28	1.005484
N27	C29	1.404958
C29	C30	1.394986
C29	C31	1.391147
C30	C32	1.384174
C30	C38	1.506450
C31	Br37	1.871579
C31	C33	1.386325
C32	C34	1.390084
C32	H35	1.077713
C33	H36	1.079423
C33	C34	1.385616
C34	C42	1.517100
C38	F40	1.333145
C38	F41	1.332193
C38	F39	1.340741
C42	C48	1.546718
C42	F43	1.371205
C42	C44	1.545613
C44	F45	1.330356
C44	F47	1.325956
C44	F46	1.327009
C48	F50	1.324891
C48	F49	1.327815
C48	F51	1.331684
C52	H54	1.090146
C52	H53	1.087768
C52	H55	1.085851

Total SCF energy

	Value	Units
Total Energy	-4893.88820725	Eh
Nuclear Repulsion	5764.27146061	Eh
Electronic Energy	-10658.15966785	Eh
One Electron Energy	-18259.01082385	Eh
Two Electron Energy	7600.85115599	Eh
Potential Energy	-9775.87712471	Eh
Kinetic Energy	4881.98891746	Eh
Virial Ratio	2.00243739
Dispersion correction	-0.033042640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.36402	17.78418	-0.57984
y	-96.21276	96.08907	-0.12370
z	34.15164	-34.00188	0.14976
μ [Debye]			1.55433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.88820725	Eh
Final Single Point Energy	-4893.92124989
Nuclear Repulsion	5764.27146061	Eh
Dispersion correction	-0.033042640	Eh

Report data

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