Broflanilide_CONF61_water

Title:	Broflanilide_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348413
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_CONF61_water
C	0.973168	-6.585923	0.146045
C	0.678604	-7.895917	-0.208582
C	-0.369167	-8.562600	0.412217
C	-1.118525	-7.921946	1.386826
C	-0.843647	-6.599167	1.722153
C	0.210193	-5.933222	1.102544
H	1.798947	-6.069166	-0.324412
H	1.268121	-8.398375	-0.964147
H	-0.600757	-9.584380	0.142018
H	-1.930728	-8.447071	1.873270
H	0.453632	-4.914141	1.374662
C	-1.650558	-5.969218	2.806268
O	-1.819226	-6.551658	3.869672
N	-2.177745	-4.738850	2.588683
C	-2.261188	-4.165990	1.301644
C	-1.728420	-2.903187	1.074782
C	-2.897664	-4.811884	0.251689
C	-1.832771	-2.261289	-0.149263
C	-2.982581	-4.210212	-0.994181
H	-3.328982	-5.790816	0.415925
C	-2.473847	-2.939429	-1.186272
H	-3.470058	-4.725791	-1.809423
H	-2.567216	-2.463806	-2.152840
F	-1.116994	-2.295880	2.098198
C	-1.385913	-0.863198	-0.411132
O	-2.010780	-0.146864	-1.174048
N	-0.259531	-0.432280	0.202250
H	0.286790	-1.039446	0.797010
C	0.200378	0.880079	-0.021528
C	-0.093677	1.905537	0.874973
C	0.946594	1.187958	-1.153899
C	0.351531	3.195951	0.645952
C	1.386098	2.479021	-1.401039
C	1.090878	3.486070	-0.492328
H	0.115772	3.975083	1.353552
H	1.952291	2.670536	-2.300369
Br	1.387358	-0.167772	-2.373088
C	-0.905034	1.602539	2.106775
F	-2.112976	1.118443	1.799555
F	-0.303057	0.698839	2.884466
F	-1.104479	2.688178	2.854022
C	1.540012	4.918072	-0.714143
F	1.243536	5.670632	0.392923
C	3.075466	5.031726	-0.863703
F	3.509055	4.498495	-2.001663
F	3.661934	4.394268	0.144111
F	3.468697	6.297655	-0.830014
C	0.742057	5.572072	-1.864434
F	-0.556616	5.453496	-1.610955
F	1.017275	6.864946	-1.984659
F	0.993693	4.983159	-3.027680
C	-2.916453	-4.104283	3.676359
H	-3.341475	-3.168661	3.326896
H	-3.739350	-4.736727	4.009088
H	-2.267193	-3.894125	4.524677

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	C6	1.386737
C1	C2	1.388745
C1	H7	1.081794
C2	C3	1.388410
C2	H8	1.082069
C3	C4	1.386304
C3	H9	1.081978
C4	C5	1.392030
C4	H10	1.082616
C5	C12	1.491055
C5	C6	1.392112
C6	H11	1.082514
C12	O13	1.224138
C12	N14	1.356125
N14	C52	1.459933
N14	C15	1.411241
C15	C17	1.387331
C15	C16	1.389237
C16	F24	1.337925
C16	C18	1.386077
C17	H20	1.082274
C17	C19	1.386150
C18	C25	1.490945
C18	C21	1.395077
C19	H22	1.080775
C19	C21	1.382244
C21	H23	1.081290
C25	O26	1.218866
C25	N27	1.353020
N27	H28	1.010375
N27	C29	1.408502
C29	C31	1.390644
C29	C30	1.393466
C30	C32	1.384135
C30	C38	1.505803
C31	C33	1.386032
C31	Br37	1.875819
C32	C34	1.387979
C32	H35	1.078576
C33	H36	1.079837
C33	C34	1.388185
C34	C42	1.517087
C38	F41	1.332955
C38	F39	1.337108
C38	F40	1.335610
C42	F43	1.371072
C42	C48	1.545192
C42	C44	1.546902
C44	F47	1.326025
C44	F45	1.329394
C44	F46	1.328904
C48	F50	1.327299
C48	F51	1.327886
C48	F49	1.328482
C52	H53	1.085429
C52	H55	1.088737
C52	H54	1.089887

Solvation input


CPCM Dielectric	-0.04983397Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
O	1.5200
N	1.8900
F	1.7300
Br	3.0600

Total SCF energy

	Value	Units
Total Energy	-4893.89983237	Eh
Nuclear Repulsion	5772.77794271	Eh
Electronic Energy	-10666.67777508	Eh
One Electron Energy	-18275.56949088	Eh
Two Electron Energy	7608.89171581	Eh
Potential Energy	-9775.83151003	Eh
Kinetic Energy	4881.93167767	Eh
Virial Ratio	2.00245152
Dispersion correction	-0.033652696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.26233	36.17165	0.90932
y	-89.34169	88.76495	-0.57675
z	31.18110	-32.56529	-1.38419
μ [Debye]			4.45757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.89983237	Eh
Final Single Point Energy	-4893.93348506
CPCM Dielectric	-0.04983397	Eh
Nuclear Repulsion	5772.77794271	Eh
Dispersion correction	-0.033652696	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License