Broflanilide_CONF49_gas

Title:	Broflanilide_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348468
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_CONF49_gas
C	-1.198569	-8.675743	-0.216894
C	-0.385850	-8.043549	-1.146576
C	0.139800	-6.790855	-0.865556
C	-0.168286	-6.158765	0.328305
C	-0.994710	-6.783124	1.257176
C	-1.487649	-8.055501	0.987634
H	-1.601034	-9.657935	-0.426255
H	-0.154798	-8.529888	-2.085117
H	0.790074	-6.302615	-1.578874
H	0.256115	-5.186089	0.539742
H	-2.100488	-8.557214	1.724932
C	-1.322854	-6.176878	2.583203
O	-1.263166	-6.826575	3.602851
N	-1.689901	-4.853388	2.609870
C	-2.108969	-4.152731	1.462928
C	-1.481682	-2.962200	1.113516
C	-3.138572	-4.608024	0.651653
C	-1.831119	-2.220455	-0.005125
C	-3.498191	-3.905058	-0.486545
H	-3.646194	-5.526808	0.913325
C	-2.850876	-2.728717	-0.810088
H	-4.293298	-4.274222	-1.118625
H	-3.128439	-2.174980	-1.695571
F	-0.481191	-2.554485	1.912910
C	-1.211696	-0.931256	-0.454084
O	-1.419982	-0.494957	-1.560120
N	-0.433304	-0.256166	0.444426
H	-0.331812	-0.590078	1.387408
C	0.050578	1.024251	0.129432
C	-0.556935	2.164105	0.655256
C	1.143310	1.191090	-0.714930
C	-0.091303	3.428331	0.336835
C	1.611602	2.453762	-1.042962
C	0.987678	3.579609	-0.523763
H	-0.580374	4.295996	0.749945
H	2.462455	2.531799	-1.701872
Br	2.023432	-0.306368	-1.410055
C	-1.744343	2.006191	1.569090
F	-2.756830	1.385427	0.963447
F	-1.428717	1.287042	2.657287
F	-2.200440	3.180673	2.002309
C	1.448763	4.981207	-0.877258
F	0.631004	5.899633	-0.271988
C	2.859553	5.276334	-0.316999
F	2.884427	4.985343	0.978740
F	3.185385	6.553432	-0.457005
F	3.788630	4.542427	-0.925516
C	1.298555	5.261103	-2.390930
F	0.041893	5.029649	-2.748453
F	1.586958	6.521700	-2.683019
F	2.091640	4.478845	-3.120300
C	-1.936902	-4.264472	3.920027
H	-2.723597	-4.802234	4.450027
H	-1.037502	-4.287376	4.532890
H	-2.249897	-3.232015	3.797252

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	1.081902
C1	C6	1.385336
C1	C2	1.387260
C2	C3	1.387272
C2	H8	1.082021
C3	H9	1.081692
C3	C4	1.385554
C4	H10	1.082091
C4	C5	1.391259
C5	C12	1.494510
C5	C6	1.390894
C6	H11	1.082079
C12	O13	1.210517
C12	N14	1.373703
N14	C52	1.457513
N14	C15	1.407840
C15	C16	1.390303
C15	C17	1.387639
C16	C18	1.386957
C16	F24	1.343966
C17	H20	1.081812
C17	C19	1.385273
C18	C25	1.499094
C18	C21	1.395063
C19	C21	1.381114
C19	H22	1.080742
C21	H23	1.080623
C25	O26	1.207086
C25	N27	1.367099
N27	C29	1.404575
N27	H28	1.005491
C29	C30	1.394572
C29	C31	1.390987
C30	C32	1.384367
C30	C38	1.506641
C31	C33	1.386089
C31	Br37	1.870881
C32	H35	1.078282
C32	C34	1.388421
C33	H36	1.078982
C33	C34	1.387941
C34	C42	1.517246
C38	F39	1.333147
C38	F40	1.342001
C38	F41	1.332333
C42	C44	1.546389
C42	F43	1.370616
C42	C48	1.546644
C44	F46	1.325424
C44	F45	1.328245
C44	F47	1.331201
C48	F51	1.331500
C48	F50	1.325744
C48	F49	1.326873
C52	H55	1.085821
C52	H53	1.090402
C52	H54	1.088598

Total SCF energy

	Value	Units
Total Energy	-4893.88774949	Eh
Nuclear Repulsion	5759.33016740	Eh
Electronic Energy	-10653.21791688	Eh
One Electron Energy	-18249.12276257	Eh
Two Electron Energy	7595.90484569	Eh
Potential Energy	-9775.86877358	Eh
Kinetic Energy	4881.98102410	Eh
Virial Ratio	2.00243891
Dispersion correction	-0.033119569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.73125	42.41235	-0.31890
y	-88.63386	88.32883	-0.30504
z	23.62830	-23.99831	-0.37001
μ [Debye]			1.46381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.88774949	Eh
Final Single Point Energy	-4893.92086905
Nuclear Repulsion	5759.3301674	Eh
Dispersion correction	-0.033119569	Eh

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