Broflanilide_CONF63_octanol

Title:	Broflanilide_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348435
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_octanol
C	-1.116298	-7.863862	2.953276
C	-0.515622	-6.841231	3.674550
C	0.041967	-5.758484	3.007575
C	-0.021576	-5.683881	1.624383
C	-0.632484	-6.703356	0.899422
C	-1.161408	-7.803424	1.568670
H	-1.546955	-8.712841	3.468317
H	-0.476761	-6.890971	4.755153
H	0.525558	-4.967433	3.565783
H	0.423560	-4.838281	1.115666
H	-1.625306	-8.606591	1.009715
C	-0.678928	-6.698312	-0.593084
O	-0.321357	-7.676838	-1.228762
N	-1.112729	-5.571780	-1.219430
C	-1.813791	-4.552143	-0.541088
C	-1.349998	-3.243285	-0.591721
C	-2.974436	-4.812763	0.173084
C	-2.001832	-2.196964	0.042030
C	-3.636919	-3.789557	0.833000
H	-3.355940	-5.825078	0.210917
C	-3.163586	-2.493197	0.755178
H	-4.535072	-4.004346	1.395213
H	-3.694805	-1.695672	1.256596
F	-0.237623	-3.007648	-1.297370
C	-1.590640	-0.762912	-0.033594
O	-2.425884	0.118935	-0.054725
N	-0.261940	-0.487302	-0.038944
H	0.425060	-1.217688	0.081483
C	0.178247	0.851000	-0.052776
C	0.518523	1.482963	-1.248318
C	0.276514	1.581606	1.125405
C	0.937807	2.801215	-1.264205
C	0.690357	2.904676	1.123149
C	1.010744	3.519934	-0.076964
H	1.196850	3.253556	-2.208166
H	0.752834	3.444488	2.056796
Br	-0.138800	0.763267	2.761901
C	0.461855	0.706098	-2.536053
F	1.326195	-0.313476	-2.521277
F	-0.752588	0.200068	-2.767815
F	0.772149	1.462915	-3.590077
C	1.458732	4.968866	-0.049931
F	1.261613	5.489534	1.203765
C	2.982236	5.078904	-0.289991
F	3.323044	4.634257	-1.494735
F	3.614814	4.343065	0.617959
F	3.411447	6.330252	-0.171799
C	0.605875	5.864204	-0.982303
F	-0.681492	5.630035	-0.756228
F	0.834267	7.150752	-0.754606
F	0.854530	5.627221	-2.267289
C	-1.096997	-5.554520	-2.678230
H	-1.526171	-4.622940	-3.034167
H	-0.080940	-5.635808	-3.061475
H	-1.692741	-6.372056	-3.085116

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	1.388100
C1	C6	1.386658
C1	H7	1.082358
C2	H8	1.082445
C2	C3	1.388561
C3	C4	1.386659
C3	H9	1.082228
C4	H10	1.082580
C4	C5	1.392159
C5	C6	1.392050
C5	C12	1.493237
C6	H11	1.082917
C12	O13	1.220433
C12	N14	1.359988
N14	C52	1.458987
N14	C15	1.411133
C15	C17	1.387466
C15	C16	1.389524
C16	F24	1.338224
C16	C18	1.386115
C17	C19	1.386118
C17	H20	1.082478
C18	C21	1.394993
C18	C25	1.493755
C19	C21	1.382263
C19	H22	1.081155
C21	H23	1.081508
C25	N27	1.356994
C25	O26	1.214798
N27	H28	1.009918
N27	C29	1.408903
C29	C30	1.394448
C29	C31	1.389803
C30	C32	1.383416
C30	C38	1.504989
C31	Br37	1.876242
C31	C33	1.386285
C32	H35	1.078322
C32	C34	1.389755
C33	H36	1.080276
C33	C34	1.386168
C34	C42	1.516848
C38	F41	1.334174
C38	F39	1.336725
C38	F40	1.335909
C42	F43	1.371752
C42	C44	1.546222
C42	C48	1.548649
C44	F47	1.328180
C44	F45	1.328634
C44	F46	1.328904
C48	F50	1.326354
C48	F51	1.330105
C48	F49	1.327878
C52	H55	1.090336
C52	H53	1.085690
C52	H54	1.088970

Solvation input


CPCM Dielectric	-0.04091786Eh
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	-4893.91531777	Eh
Nuclear Repulsion	5776.01164507	Eh
Electronic Energy	-10669.92696284	Eh
One Electron Energy	-18282.05565651	Eh
Two Electron Energy	7612.12869367	Eh
Potential Energy	-9775.82771444	Eh
Kinetic Energy	4881.91239667	Eh
Virial Ratio	2.00245865
Dispersion correction	-0.033744872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.55870	25.47024	-0.08846
y	-95.48395	95.51847	0.03452
z	-5.72703	7.23406	1.50704
μ [Debye]			3.83818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.91531777	Eh
Final Single Point Energy	-4893.94906264
CPCM Dielectric	-0.04091786	Eh
Nuclear Repulsion	5776.01164507	Eh
Dispersion correction	-0.033744872	Eh

Report data

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