Broflanilide_CONF43_water

Title:	Broflanilide_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348421
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_CONF43_water
C	-0.534199	-4.324211	3.392209
C	0.735855	-3.808042	3.174195
C	1.341303	-3.959611	1.933296
C	0.678252	-4.623376	0.912615
C	-0.609815	-5.110037	1.118356
C	-1.211451	-4.965140	2.365425
H	-1.003256	-4.222696	4.361699
H	1.257405	-3.297971	3.973200
H	2.334195	-3.565846	1.761208
H	1.157180	-4.743366	-0.050824
H	-2.202524	-5.360464	2.546696
C	-1.288313	-5.826599	-0.000970
O	-0.726308	-6.735953	-0.595942
N	-2.554673	-5.451766	-0.313536
C	-3.099023	-4.232305	0.143317
C	-2.452752	-3.032812	-0.123824
C	-4.293120	-4.194353	0.849325
C	-2.914645	-1.816943	0.357031
C	-4.807339	-2.987428	1.294416
H	-4.810721	-5.121491	1.059474
C	-4.119820	-1.810358	1.057123
H	-5.736447	-2.968519	1.846259
H	-4.511536	-0.874382	1.431007
F	-1.348598	-3.071069	-0.876333
C	-2.226071	-0.510853	0.148194
O	-2.858478	0.521613	0.019558
N	-0.870828	-0.523270	0.164770
H	-0.365425	-1.367651	0.397508
C	-0.133092	0.666132	0.026537
C	0.465624	1.268048	1.133349
C	0.039848	1.261626	-1.218894
C	1.234007	2.411564	0.992966
C	0.796719	2.412872	-1.369274
C	1.400451	2.988213	-0.259460
H	1.698855	2.852160	1.861402
H	0.909373	2.832293	-2.357961
Br	-0.720091	0.478836	-2.743560
C	0.278589	0.649036	2.493473
F	0.849802	1.366861	3.458837
F	-1.015379	0.529662	2.808049
F	0.814218	-0.576576	2.555295
C	2.293458	4.208569	-0.388254
F	2.684743	4.632239	0.855343
C	3.611654	3.839067	-1.108516
F	4.168383	2.805272	-0.485588
F	4.483328	4.839506	-1.088237
F	3.400231	3.498074	-2.375401
C	1.555151	5.426496	-0.992491
F	0.451529	5.655842	-0.289843
F	2.305829	6.520108	-0.941312
F	1.209859	5.228510	-2.260849
C	-3.271308	-6.193849	-1.343797
H	-4.304955	-5.862413	-1.364884
H	-2.838430	-6.027249	-2.330747
H	-3.260859	-7.259974	-1.128334

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	1.081772
C1	C6	1.386992
C1	C2	1.388163
C2	H8	1.081941
C2	C3	1.389018
C3	H9	1.081896
C3	C4	1.386366
C4	H10	1.082582
C4	C5	1.392223
C5	C12	1.492217
C5	C6	1.392172
C6	H11	1.082297
C12	N14	1.357153
C12	O13	1.223424
N14	C52	1.457975
N14	C15	1.411424
C15	C16	1.388457
C15	C17	1.387716
C16	C18	1.386688
C16	F24	1.336746
C17	C19	1.385350
C17	H20	1.082432
C18	C21	1.393779
C18	C25	1.491180
C19	H22	1.080801
C19	C21	1.383649
C21	H23	1.081333
C25	O26	1.217568
C25	N27	1.355401
N27	H28	1.011226
N27	C29	1.406428
C29	C31	1.391266
C29	C30	1.394918
C30	C32	1.384828
C30	C38	1.506020
C31	C33	1.385942
C31	Br37	1.874800
C32	C34	1.388812
C32	H35	1.079069
C33	H36	1.079864
C33	C34	1.388235
C34	C42	1.517669
C38	F39	1.331722
C38	F41	1.338972
C38	F40	1.336997
C42	F43	1.370815
C42	C48	1.547109
C42	C44	1.546916
C44	F47	1.328899
C44	F46	1.327066
C44	F45	1.329180
C48	F50	1.327450
C48	F51	1.329345
C48	F49	1.328268
C52	H54	1.090509
C52	H53	1.085689
C52	H55	1.087730

Solvation input


CPCM Dielectric	-0.04855123Eh
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	-4893.89953235	Eh
Nuclear Repulsion	5963.20463485	Eh
Electronic Energy	-10857.10416719	Eh
One Electron Energy	-18656.98661691	Eh
Two Electron Energy	7799.88244972	Eh
Potential Energy	-9775.82019622	Eh
Kinetic Energy	4881.92066387	Eh
Virial Ratio	2.00245372
Dispersion correction	-0.036007060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.79574	29.82796	-0.96778
y	-75.71276	75.41616	-0.29660
z	35.30291	-34.25666	1.04625
μ [Debye]			3.70021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.89953235	Eh
Final Single Point Energy	-4893.93553941
CPCM Dielectric	-0.04855123	Eh
Nuclear Repulsion	5963.20463485	Eh
Dispersion correction	-0.036007060	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License