Broflanilide_CONF18_gas

Title:	Broflanilide_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348483
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_CONF18_gas
C	0.951798	-3.308828	-1.163409
C	0.141600	-2.833192	-2.185784
C	-1.175727	-3.262957	-2.278109
C	-1.689146	-4.138578	-1.332698
C	-0.888516	-4.593805	-0.289560
C	0.443050	-4.195873	-0.228632
H	1.981686	-2.985628	-1.092790
H	0.537933	-2.140130	-2.916032
H	-1.805460	-2.915108	-3.085765
H	-2.718654	-4.460766	-1.414929
H	1.073271	-4.566534	0.568463
C	-1.388614	-5.512103	0.783142
O	-0.737470	-6.463536	1.148349
N	-2.618959	-5.239324	1.336484
C	-3.266430	-4.003364	1.161685
C	-2.582853	-2.810918	1.364792
C	-4.589704	-3.924373	0.743132
C	-3.118004	-1.583752	1.021668
C	-5.184759	-2.696422	0.502591
H	-5.144415	-4.840229	0.581430
C	-4.445595	-1.529637	0.618136
H	-6.217597	-2.652826	0.186321
H	-4.887879	-0.571931	0.379486
F	-1.346481	-2.858121	1.863069
C	-2.285513	-0.337029	1.030057
O	-2.545156	0.640163	1.681313
N	-1.237983	-0.404725	0.152336
H	-1.104323	-1.233703	-0.411089
C	-0.348126	0.666896	-0.029615
C	-0.481297	1.535569	-1.113385
C	0.708506	0.875356	0.852101
C	0.431262	2.557155	-1.320766
C	1.617547	1.904231	0.658485
C	1.488326	2.742661	-0.440105
H	0.316438	3.210189	-2.170926
H	2.419890	2.021390	1.370446
Br	0.944764	-0.271508	2.310290
C	-1.614743	1.339702	-2.088687
F	-1.509620	0.164535	-2.724335
F	-2.805953	1.364064	-1.493626
F	-1.625911	2.286067	-3.028524
C	2.493241	3.843648	-0.725833
F	2.121215	4.529470	-1.853539
C	2.517346	4.908104	0.393613
F	2.988690	4.408674	1.533865
F	1.281356	5.341622	0.605884
F	3.269457	5.947207	0.060230
C	3.880236	3.249593	-1.066025
F	4.744042	4.183447	-1.437078
F	4.402079	2.595723	-0.031148
F	3.742274	2.394468	-2.073184
C	-3.119899	-6.173737	2.334000
H	-4.130542	-5.887236	2.611853
H	-3.136810	-7.187577	1.939588
H	-2.499678	-6.168219	3.231138

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	1.385453
C1	H7	1.081718
C1	C2	1.388489
C2	H8	1.081978
C2	C3	1.388730
C3	H9	1.081606
C3	C4	1.387124
C4	H10	1.081875
C4	C5	1.391538
C5	C6	1.391090
C5	C12	1.498018
C6	H11	1.081632
C12	N14	1.376352
C12	O13	1.209376
N14	C52	1.455715
N14	C15	1.406190
C15	C17	1.390137
C15	C16	1.389409
C16	F24	1.333838
C16	C18	1.382048
C17	H20	1.082887
C17	C19	1.385574
C18	C21	1.388620
C18	C25	1.499143
C19	C21	1.386038
C19	H22	1.081056
C21	H23	1.081559
C25	O26	1.202686
C25	N27	1.368319
N27	H28	1.011196
N27	C29	1.404750
C29	C31	1.391887
C29	C30	1.395308
C30	C32	1.385427
C30	C38	1.508071
C31	Br37	1.870142
C31	C33	1.386516
C32	H35	1.078151
C32	C34	1.388294
C33	H36	1.079059
C33	C34	1.388007
C34	C42	1.517784
C38	F39	1.340193
C38	F40	1.331793
C38	F41	1.333801
C42	C44	1.544929
C42	F43	1.371304
C42	C48	1.546734
C44	F45	1.331079
C44	F46	1.326902
C44	F47	1.325349
C48	F51	1.328398
C48	F49	1.325113
C48	F50	1.330728
C52	H55	1.090670
C52	H53	1.086593
C52	H54	1.087988

Total SCF energy

	Value	Units
Total Energy	-4893.88200312	Eh
Nuclear Repulsion	6078.19563693	Eh
Electronic Energy	-10972.07764005	Eh
One Electron Energy	-18886.89399983	Eh
Two Electron Energy	7914.81635978	Eh
Potential Energy	-9775.87487262	Eh
Kinetic Energy	4881.99286951	Eh
Virial Ratio	2.00243530
Dispersion correction	-0.038970662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.96998	46.11804	-0.85193
y	-63.46809	62.98902	-0.47907
z	-13.14977	12.45226	-0.69751
μ [Debye]			3.05208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.88200312	Eh
Final Single Point Energy	-4893.92097378
Nuclear Repulsion	6078.19563693	Eh
Dispersion correction	-0.038970662	Eh

Report data

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