Broflanilide_CONF57_octanol

Title:	Broflanilide_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348439
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_octanol
C	-1.330525	-7.639186	3.671830
C	-0.647124	-6.622214	4.324412
C	-0.063726	-5.597924	3.590698
C	-0.182537	-5.575840	2.209341
C	-0.876592	-6.589123	1.553559
C	-1.433264	-7.631422	2.289009
H	-1.781337	-8.442788	4.239578
H	-0.563236	-6.631433	5.403537
H	0.484749	-4.812603	4.094239
H	0.287579	-4.778502	1.648075
H	-1.961141	-8.430552	1.783836
C	-0.978233	-6.643229	0.064791
O	-0.666012	-7.654128	-0.543367
N	-1.414628	-5.534534	-0.587895
C	-2.016515	-4.446429	0.078257
C	-1.446977	-3.184139	-0.024084
C	-3.174413	-4.592362	0.826436
C	-1.991480	-2.058054	0.579290
C	-3.727338	-3.496719	1.470472
H	-3.635540	-5.568490	0.904866
C	-3.146609	-2.249659	1.341638
H	-4.623955	-3.614988	2.062984
H	-3.595181	-1.398644	1.834469
F	-0.313416	-3.102227	-0.736179
C	-1.468059	-0.658250	0.495228
O	-2.034013	0.247709	1.076306
N	-0.361423	-0.417533	-0.251439
H	0.130654	-1.156215	-0.730528
C	0.121423	0.897681	-0.390244
C	1.185163	1.354932	0.386450
C	-0.439640	1.771655	-1.314682
C	1.680525	2.638071	0.231659
C	0.044935	3.060475	-1.476349
C	1.112900	3.493420	-0.706009
H	2.505976	2.953797	0.849545
H	-0.411750	3.712436	-2.206849
Br	-1.867663	1.198456	-2.387456
C	1.823474	0.427192	1.386334
F	2.404742	-0.615283	0.781112
F	2.770308	1.040260	2.096992
F	0.938051	-0.061902	2.259598
C	1.638129	4.901142	-0.920299
F	0.938506	5.509469	-1.931573
C	1.384125	5.792116	0.317112
F	2.086635	5.394317	1.372563
F	0.093903	5.732275	0.628862
F	1.688049	7.061244	0.075524
C	3.100937	4.890227	-1.423287
F	3.174355	4.109127	-2.495466
F	3.507826	6.103148	-1.775521
F	3.945249	4.424269	-0.508210
C	-1.438957	-5.557636	-2.046142
H	-0.433196	-5.602268	-2.460633
H	-2.005289	-6.413197	-2.411454
H	-1.925722	-4.659000	-2.411802

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	1.388212
C1	C6	1.386654
C1	H7	1.082287
C2	H8	1.082420
C2	C3	1.388474
C3	H9	1.082177
C3	C4	1.386633
C4	H10	1.082486
C4	C5	1.392302
C5	C6	1.391818
C5	C12	1.493214
C6	H11	1.082803
C12	N14	1.358545
C12	O13	1.220350
N14	C15	1.410673
N14	C52	1.458633
C15	C16	1.388605
C15	C17	1.386289
C16	C18	1.388744
C16	F24	1.341175
C17	C19	1.385981
C17	H20	1.082412
C18	C21	1.397215
C18	C25	1.496826
C19	H22	1.081194
C19	C21	1.381667
C21	H23	1.080891
C25	O26	1.216025
C25	N27	1.356503
N27	H28	1.008621
N27	C29	1.407904
C29	C30	1.394229
C29	C31	1.390398
C30	C32	1.384120
C30	C38	1.505958
C31	Br37	1.875807
C31	C33	1.386364
C32	C34	1.390339
C32	H35	1.078348
C33	H36	1.080391
C33	C34	1.386151
C34	C42	1.517718
C38	F40	1.333185
C38	F41	1.336330
C38	F39	1.338253
C42	C48	1.546908
C42	F43	1.371936
C42	C44	1.545813
C44	F45	1.328812
C44	F47	1.327185
C44	F46	1.328699
C48	F50	1.326953
C48	F49	1.328561
C48	F51	1.329415
C52	H54	1.089114
C52	H53	1.088738
C52	H55	1.085446

Solvation input


CPCM Dielectric	-0.03830410Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
O	1.6280
N	1.8900
F	1.7300
Br	3.0600

Total SCF energy

	Value	Units
Total Energy	-4893.91550337	Eh
Nuclear Repulsion	5766.25230208	Eh
Electronic Energy	-10660.16780545	Eh
One Electron Energy	-18262.64625117	Eh
Two Electron Energy	7602.47844572	Eh
Potential Energy	-9775.82969349	Eh
Kinetic Energy	4881.91419012	Eh
Virial Ratio	2.00245832
Dispersion correction	-0.033286554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.62636	17.92715	-0.69920
y	-95.75308	95.85231	0.09923
z	34.32727	-34.39180	-0.06452
μ [Debye]			1.80252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.91550337	Eh
Final Single Point Energy	-4893.94878992
CPCM Dielectric	-0.0383041	Eh
Nuclear Repulsion	5766.25230208	Eh
Dispersion correction	-0.033286554	Eh

Report data

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