Broflanilide_CONF52_water

Title:	Broflanilide_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348418
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_CONF52_water
C	-1.869154	-7.848876	3.370317
C	-1.402053	-6.858543	4.223961
C	-0.658563	-5.801474	3.716111
C	-0.397421	-5.722254	2.356288
C	-0.868814	-6.712459	1.498578
C	-1.591387	-7.784987	2.013484
H	-2.445411	-8.676762	3.761568
H	-1.612391	-6.913584	5.283907
H	-0.279122	-5.035847	4.379658
H	0.195195	-4.899988	1.976526
H	-1.950905	-8.564301	1.353666
C	-0.540642	-6.717429	0.044082
O	-0.049633	-7.710024	-0.478236
N	-0.779411	-5.593848	-0.673348
C	-1.591084	-4.541573	-0.196848
C	-1.052863	-3.267613	-0.074167
C	-2.928054	-4.728189	0.121172
C	-1.803870	-2.178649	0.339766
C	-3.695364	-3.664001	0.570488
H	-3.363042	-5.713990	0.018247
C	-3.137276	-2.403467	0.682209
H	-4.734988	-3.818301	0.822683
H	-3.744394	-1.575339	1.021894
F	0.248055	-3.120204	-0.345989
C	-1.267542	-0.795583	0.498070
O	-1.669806	-0.063106	1.384286
N	-0.352661	-0.385012	-0.411738
H	-0.109529	-0.968187	-1.200986
C	0.175558	0.919186	-0.364493
C	1.377768	1.181174	0.290272
C	-0.485910	1.976731	-0.978429
C	1.896497	2.464488	0.330554
C	0.028024	3.263064	-0.953435
C	1.223275	3.507617	-0.292374
H	2.824300	2.650128	0.849374
H	-0.520029	4.049754	-1.449957
Br	-2.101632	1.668043	-1.879350
C	2.130840	0.043886	0.930996
F	3.207773	0.465234	1.593367
F	1.377097	-0.626994	1.806526
F	2.556095	-0.835783	0.018754
C	1.799032	4.907586	-0.193567
F	3.030358	4.858820	0.406483
C	2.073224	5.545540	-1.576865
F	0.952549	5.815505	-2.238440
F	2.797495	4.708586	-2.310453
F	2.758966	6.675371	-1.456050
C	0.928581	5.777777	0.741833
F	0.811965	5.165226	1.914341
F	1.470425	6.969806	0.956486
F	-0.290542	5.959143	0.244823
C	-0.393348	-5.575175	-2.080812
H	-0.932276	-6.336677	-2.645007
H	-0.640245	-4.608275	-2.508650
H	0.676342	-5.740025	-2.196310

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	1.386446
C1	C2	1.388399
C1	H7	1.081917
C2	C3	1.388555
C2	H8	1.082015
C3	C4	1.386935
C3	H9	1.081876
C4	C5	1.392259
C4	H10	1.082374
C5	C6	1.391961
C5	C12	1.491067
C6	H11	1.082563
C12	N14	1.354308
C12	O13	1.224398
N14	C52	1.459571
N14	C15	1.411789
C15	C17	1.386885
C15	C16	1.388419
C16	C18	1.386072
C16	F24	1.337163
C17	C19	1.386775
C17	H20	1.082410
C18	C21	1.394913
C18	C25	1.491838
C19	C21	1.383073
C19	H22	1.080846
C21	H23	1.081561
C25	O26	1.218080
C25	N27	1.354004
N27	C29	1.407899
N27	H28	1.010999
C29	C30	1.393795
C29	C31	1.390273
C30	C32	1.384773
C30	C38	1.507007
C31	Br37	1.875501
C31	C33	1.385426
C32	H35	1.079099
C32	C34	1.389023
C33	C34	1.387600
C33	H36	1.079712
C34	C42	1.516961
C38	F41	1.336729
C38	F39	1.332687
C38	F40	1.335950
C42	F43	1.370621
C42	C48	1.545927
C42	C44	1.547798
C44	F47	1.327161
C44	F46	1.327860
C44	F45	1.329088
C48	F50	1.326878
C48	F51	1.328975
C48	F49	1.328003
C52	H55	1.088463
C52	H53	1.090250
C52	H54	1.085771

Solvation input


CPCM Dielectric	-0.05103202Eh
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	-4893.89986869	Eh
Nuclear Repulsion	5766.17324151	Eh
Electronic Energy	-10660.07311021	Eh
One Electron Energy	-18262.56206748	Eh
Two Electron Energy	7602.48895728	Eh
Potential Energy	-9775.82526308	Eh
Kinetic Energy	4881.92539439	Eh
Virial Ratio	2.00245282
Dispersion correction	-0.033668066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.78304	12.35487	-1.42817
y	-101.58418	102.22085	0.63667
z	26.26953	-27.49920	-1.22968
μ [Debye]			5.05627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.89986869	Eh
Final Single Point Energy	-4893.93353676
CPCM Dielectric	-0.05103202	Eh
Nuclear Repulsion	5766.17324151	Eh
Dispersion correction	-0.033668066	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License