Broflanilide_CONF68_octanol

Title:	Broflanilide_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348433
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_CONF68_octanol
C	1.206487	-5.878950	2.021557
C	1.445841	-7.236799	1.857077
C	0.380257	-8.124315	1.791832
C	-0.921189	-7.655830	1.891325
C	-1.164256	-6.292233	2.026494
C	-0.094297	-5.404561	2.098667
H	2.034663	-5.185412	2.089112
H	2.461861	-7.603446	1.786569
H	0.561810	-9.184200	1.668796
H	-1.749310	-8.352421	1.848394
H	-0.267427	-4.344942	2.237866
C	-2.576948	-5.833247	2.179666
O	-3.311621	-6.343327	3.010437
N	-3.006883	-4.824143	1.380605
C	-2.293237	-4.402324	0.237850
C	-1.851107	-3.088104	0.156671
C	-2.044600	-5.250096	-0.831476
C	-1.193195	-2.595534	-0.957173
C	-1.369435	-4.787269	-1.951359
H	-2.388056	-6.275564	-0.783828
C	-0.966874	-3.466168	-2.022306
H	-1.176966	-5.455621	-2.779204
H	-0.462496	-3.101292	-2.907334
F	-2.099347	-2.285222	1.196120
C	-0.784478	-1.169763	-1.118459
O	-0.993646	-0.574498	-2.156307
N	-0.136254	-0.593473	-0.076811
H	0.106392	-1.126936	0.746892
C	0.261325	0.754320	-0.158611
C	1.557410	1.100248	-0.540442
C	-0.639545	1.776785	0.118479
C	1.937763	2.428025	-0.640833
C	-0.267546	3.108521	0.026763
C	1.025414	3.436022	-0.352926
H	2.945320	2.659212	-0.950892
H	-0.992071	3.878856	0.250498
Br	-2.393126	1.357192	0.632602
C	2.559424	0.010736	-0.823748
F	2.134242	-0.839717	-1.762573
F	3.724005	0.502302	-1.247891
F	2.815681	-0.711454	0.274629
C	1.367503	4.906121	-0.498380
F	0.519721	5.653920	0.277383
C	2.788582	5.275614	-0.000949
F	3.727129	4.934773	-0.881526
F	3.046624	4.652730	1.143039
F	2.888461	6.579950	0.213837
C	1.110447	5.350270	-1.956655
F	1.828441	4.618434	-2.801414
F	-0.174718	5.182311	-2.249161
F	1.407882	6.630695	-2.151292
C	-4.361357	-4.319541	1.575696
H	-4.560453	-3.532429	0.854213
H	-5.099837	-5.107402	1.422978
H	-4.487328	-3.909080	2.576696

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	1.388560
C1	C6	1.386734
C1	H7	1.082328
C2	H8	1.082450
C2	C3	1.388312
C3	H9	1.082338
C3	C4	1.386773
C4	C5	1.391671
C4	H10	1.082990
C5	C12	1.493261
C5	C6	1.392115
C6	H11	1.082655
C12	O13	1.220699
C12	N14	1.357068
N14	C52	1.458521
N14	C15	1.411776
C15	C17	1.387082
C15	C16	1.388972
C16	F24	1.336674
C16	C18	1.384241
C17	C19	1.387153
C17	H20	1.082505
C18	C25	1.491940
C18	C21	1.394178
C19	H22	1.081234
C19	C21	1.382894
C21	H23	1.082038
C25	O26	1.214586
C25	N27	1.355483
N27	C29	1.407589
N27	H28	1.010914
C29	C30	1.394739
C29	C31	1.390604
C30	C32	1.384824
C30	C38	1.507093
C31	Br37	1.874947
C31	C33	1.385755
C32	H35	1.079238
C32	C34	1.389723
C33	H36	1.080930
C33	C34	1.386783
C34	C42	1.516368
C38	F40	1.333335
C38	F41	1.339275
C38	F39	1.336204
C42	C44	1.550299
C42	F43	1.371038
C42	C48	1.545934
C44	F47	1.325670
C44	F46	1.327885
C44	F45	1.331337
C48	F50	1.328691
C48	F51	1.328849
C48	F49	1.328427
C52	H53	1.086150
C52	H55	1.089196
C52	H54	1.090596

Solvation input


CPCM Dielectric	-0.04199121Eh
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	-4893.91383458	Eh
Nuclear Repulsion	5794.07849985	Eh
Electronic Energy	-10687.99233443	Eh
One Electron Energy	-18318.17585216	Eh
Two Electron Energy	7630.18351773	Eh
Potential Energy	-9775.82621581	Eh
Kinetic Energy	4881.91238124	Eh
Virial Ratio	2.00245835
Dispersion correction	-0.033960849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.48379	9.52939	1.04560
y	-98.61220	98.19047	-0.42173
z	9.00039	-9.30243	-0.30204
μ [Debye]			2.96680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.91383458	Eh
Final Single Point Energy	-4893.94779543
CPCM Dielectric	-0.04199121	Eh
Nuclear Repulsion	5794.07849985	Eh
Dispersion correction	-0.033960849	Eh

Report data

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