Broflanilide_CONF70_octanol

Title:	Broflanilide_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348432
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_CONF70_octanol
C	1.349077	-5.984719	1.468977
C	1.522852	-7.345887	1.257759
C	0.438709	-8.206611	1.363712
C	-0.815538	-7.708392	1.681542
C	-0.997883	-6.340752	1.865376
C	0.091584	-5.480147	1.764611
H	2.194687	-5.312425	1.404536
H	2.503599	-7.736310	1.018268
H	0.570577	-9.269185	1.205708
H	-1.656399	-8.384380	1.774018
H	-0.027255	-4.418828	1.941874
C	-2.350611	-5.855578	2.267460
O	-2.953383	-6.389542	3.184716
N	-2.876325	-4.795864	1.601116
C	-2.369103	-4.343527	0.364090
C	-1.909541	-3.037702	0.251906
C	-2.347203	-5.150468	-0.763680
C	-1.452296	-2.511133	-0.944535
C	-1.874845	-4.655385	-1.970365
H	-2.705871	-6.169334	-0.691010
C	-1.452319	-3.342016	-2.064492
H	-1.855237	-5.292302	-2.843814
H	-1.104806	-2.951944	-3.011927
F	-1.935103	-2.277586	1.351067
C	-1.022816	-1.092645	-1.122188
O	-1.335658	-0.462258	-2.112415
N	-0.240994	-0.565308	-0.149042
H	0.068813	-1.127796	0.631169
C	0.182869	0.775090	-0.216216
C	1.430930	1.104876	-0.743681
C	-0.631911	1.805042	0.239875
C	1.844644	2.422119	-0.823016
C	-0.227055	3.129023	0.167130
C	1.015144	3.438068	-0.364842
H	2.813440	2.639054	-1.244938
H	-0.884939	3.907499	0.526371
Br	-2.309716	1.408292	0.978968
C	2.337332	0.008367	-1.232972
F	1.810965	-0.643631	-2.273868
F	3.521198	0.478208	-1.628849
F	2.576453	-0.894314	-0.276594
C	1.406030	4.898588	-0.475861
F	0.612684	5.653205	0.348335
C	2.855504	5.180752	-0.004241
F	3.044907	6.477241	0.196975
F	3.761035	4.768273	-0.889168
F	3.083851	4.550658	1.141928
C	1.115944	5.408863	-1.904961
F	1.814309	4.726389	-2.804644
F	-0.175326	5.246957	-2.172374
F	1.402413	6.699058	-2.041837
C	-4.161979	-4.273538	2.048250
H	-4.457284	-3.446113	1.409552
H	-4.939250	-5.036257	1.987361
H	-4.104085	-3.912503	3.074167

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	H7	1.082214
C1	C2	1.388376
C1	C6	1.386824
C2	C3	1.388322
C2	H8	1.082428
C3	H9	1.082321
C3	C4	1.386497
C4	C5	1.391935
C4	H10	1.082848
C5	C12	1.492293
C5	C6	1.392025
C6	H11	1.082563
C12	O13	1.220578
C12	N14	1.357713
N14	C15	1.411423
N14	C52	1.457964
C15	C17	1.386903
C15	C16	1.388871
C16	F24	1.336632
C16	C18	1.384853
C17	C19	1.387198
C17	H20	1.082595
C18	C21	1.394514
C18	C25	1.492689
C19	H22	1.081185
C19	C21	1.382869
C21	H23	1.081922
C25	N27	1.355117
C25	O26	1.214828
N27	C29	1.407423
N27	H28	1.010496
C29	C30	1.394501
C29	C31	1.390211
C30	C32	1.382961
C30	C38	1.504428
C31	C33	1.386408
C31	Br37	1.875819
C32	H35	1.078724
C32	C34	1.389297
C33	H36	1.080690
C33	C34	1.386204
C34	C42	1.515993
C38	F39	1.336274
C38	F40	1.333795
C38	F41	1.336664
C42	C44	1.550167
C42	F43	1.370454
C42	C48	1.544946
C44	F45	1.325611
C44	F47	1.327729
C44	F46	1.331623
C48	F50	1.328571
C48	F51	1.328685
C48	F49	1.327748
C52	H55	1.089130
C52	H54	1.090687
C52	H53	1.086173

Solvation input


CPCM Dielectric	-0.04158751Eh
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	-4893.91470644	Eh
Nuclear Repulsion	5792.91806069	Eh
Electronic Energy	-10686.83276713	Eh
One Electron Energy	-18315.81346546	Eh
Two Electron Energy	7628.98069833	Eh
Potential Energy	-9775.85180341	Eh
Kinetic Energy	4881.93709697	Eh
Virial Ratio	2.00245345
Dispersion correction	-0.033829287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.57725	10.46690	0.88965
y	-98.78294	98.36593	-0.41701
z	5.83130	-6.23111	-0.39982
μ [Debye]			2.69625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.91470644	Eh
Final Single Point Energy	-4893.94853573
CPCM Dielectric	-0.04158751	Eh
Nuclear Repulsion	5792.91806069	Eh
Dispersion correction	-0.033829287	Eh

Report data

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