Broflanilide_CONF28_octanol

Title:	Broflanilide_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348452
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_CONF28_octanol
C	1.596283	-4.524923	2.004737
C	0.988341	-4.132979	3.190164
C	-0.370484	-4.345862	3.372193
C	-1.126962	-4.930254	2.366323
C	-0.523301	-5.310966	1.170865
C	0.846934	-5.120887	1.003727
H	2.657771	-4.370837	1.861146
H	1.574531	-3.669194	3.973160
H	-0.846132	-4.058429	4.300822
H	-2.181841	-5.104019	2.533270
H	1.328288	-5.430229	0.084535
C	-1.264919	-6.016575	0.083231
O	-0.795154	-7.020370	-0.427762
N	-2.472715	-5.532455	-0.313492
C	-2.988488	-4.292081	0.110611
C	-2.290736	-3.116305	-0.130765
C	-4.218337	-4.210936	0.748373
C	-2.731280	-1.875952	0.314506
C	-4.712820	-2.984281	1.157756
H	-4.775909	-5.120121	0.935331
C	-3.968782	-1.836582	0.958341
H	-5.670429	-2.926776	1.656266
H	-4.345283	-0.887105	1.311628
F	-1.141529	-3.225480	-0.812074
C	-1.989782	-0.579688	0.213596
O	-2.466945	0.440715	0.670979
N	-0.765410	-0.577584	-0.369737
H	-0.358660	-1.421917	-0.742643
C	0.018553	0.590459	-0.359091
C	1.023015	0.759451	0.593965
C	-0.179383	1.599789	-1.295388
C	1.815736	1.894973	0.594582
C	0.600174	2.745446	-1.295608
C	1.608332	2.888465	-0.353025
H	2.592156	2.004673	1.336195
H	0.406370	3.504880	-2.039709
Br	-1.504412	1.408596	-2.608038
C	1.256697	-0.318471	1.621485
F	1.658227	-1.458301	1.048341
F	2.196506	0.027010	2.500958
F	0.155085	-0.598107	2.324647
C	2.475165	4.131227	-0.295687
F	3.596232	3.871276	0.448880
C	3.009388	4.574202	-1.684292
F	3.367146	3.512538	-2.398371
F	4.073371	5.353917	-1.554368
F	2.090999	5.247875	-2.374553
C	1.729151	5.259931	0.455363
F	1.537294	4.886865	1.716109
F	2.416131	6.398116	0.463350
F	0.542349	5.497053	-0.091405
C	-3.242772	-6.315942	-1.272373
H	-3.563264	-7.265542	-0.843031
H	-4.125288	-5.753213	-1.563041
H	-2.660228	-6.517487	-2.171151

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	1.082182
C1	C2	1.388687
C1	C6	1.385178
C2	H8	1.082496
C2	C3	1.387393
C3	C4	1.387641
C3	H9	1.082225
C4	C5	1.392289
C4	H10	1.082051
C5	C12	1.493596
C5	C6	1.393416
C6	H11	1.082732
C12	N14	1.360343
C12	O13	1.220409
N14	C52	1.458181
N14	C15	1.408692
C15	C17	1.387751
C15	C16	1.388369
C16	C18	1.389540
C16	F24	1.340439
C17	C19	1.384482
C17	H20	1.082801
C18	C21	1.395523
C18	C25	1.496764
C19	C21	1.382234
C19	H22	1.081126
C21	H23	1.080773
C25	N27	1.356233
C25	O26	1.215774
N27	H28	1.008664
N27	C29	1.406782
C29	C31	1.390891
C29	C30	1.394926
C30	C38	1.507422
C30	C32	1.384853
C31	C33	1.385727
C31	Br37	1.874915
C32	H35	1.079283
C32	C34	1.388525
C33	C34	1.387552
C33	H36	1.080734
C34	C42	1.516293
C38	F41	1.336481
C38	F40	1.332693
C38	F39	1.337510
C42	F43	1.370673
C42	C48	1.547445
C42	C44	1.552368
C44	F46	1.325479
C44	F45	1.328544
C44	F47	1.331816
C48	F50	1.329462
C48	F51	1.328037
C48	F49	1.328709
C52	H55	1.089853
C52	H54	1.086272
C52	H53	1.090316

Solvation input


CPCM Dielectric	-0.03772327Eh
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	-4893.91322887	Eh
Nuclear Repulsion	5942.86941050	Eh
Electronic Energy	-10836.78263937	Eh
One Electron Energy	-18616.86835420	Eh
Two Electron Energy	7780.08571483	Eh
Potential Energy	-9775.83392130	Eh
Kinetic Energy	4881.92069242	Eh
Virial Ratio	2.00245652
Dispersion correction	-0.035578205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.82115	22.59184	-1.22931
y	-84.57775	84.49028	-0.08748
z	32.82508	-32.87388	-0.04879
μ [Debye]			3.13502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.91322887	Eh
Final Single Point Energy	-4893.94880708
CPCM Dielectric	-0.03772327	Eh
Nuclear Repulsion	5942.8694105	Eh
Dispersion correction	-0.035578205	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License