Cyfluthrin_beta_CONF39_gas

Title:	Cyfluthrin_beta_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455425
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_beta_CONF39_gas
Cl	-5.185884	1.466311	-0.602185
Cl	-5.649285	4.100613	0.474364
F	4.231151	-2.904779	1.861195
O	1.213696	2.082090	-0.245694
O	-0.173071	0.424882	-0.826321
O	3.037128	-3.358708	-0.461086
N	4.033243	3.338173	-1.414980
C	-1.512493	1.291902	1.892790
C	-2.345985	1.728264	0.723013
C	-0.873912	2.074962	0.760418
C	-1.243699	-0.185335	2.051921
C	-1.626957	2.014913	3.213919
C	-3.337941	2.806678	0.825865
C	0.045922	1.418743	-0.189703
C	-4.556320	2.786085	0.298721
C	2.253306	1.469931	-1.005023
C	2.848009	0.298272	-0.263970
C	3.242525	2.526486	-1.228931
C	2.660830	-0.987992	-0.747971
C	3.526529	0.502598	0.931131
C	3.133384	-2.079664	-0.033686
C	4.007150	-0.580002	1.646864
C	3.795091	-1.857321	1.167977
C	1.874646	-3.846581	-0.989270
C	0.619082	-3.354734	-0.659045
C	2.007167	-4.921859	-1.857166
C	-0.504788	-3.949006	-1.214612
C	0.874792	-5.509968	-2.394483
C	-0.386872	-5.025562	-2.079470
H	-2.597147	0.933093	0.030235
H	-0.612395	3.099329	1.001616
H	-2.009003	-0.626622	2.692258
H	-1.256029	-0.723100	1.107116
H	-0.275946	-0.357049	2.527167
H	-1.726949	3.094377	3.107436
H	-2.492509	1.655966	3.772831
H	-0.739111	1.831407	3.820544
H	-3.066521	3.702020	1.371381
H	1.879073	1.146326	-1.981559
H	2.126167	-1.148127	-1.675625
H	3.687556	1.504432	1.308026
H	4.538654	-0.442139	2.578739
H	0.505018	-2.518076	0.017738
H	2.994746	-5.292769	-2.097930
H	-1.482401	-3.561138	-0.961116
H	0.982277	-6.349933	-3.067990
H	-1.269606	-5.483669	-2.503947

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.717494
Cl2	C15	1.718548
F3	C23	1.329612
O4	C14	1.344195
O4	C16	1.425520
O5	C14	1.200417
O6	C21	1.351995
O6	C24	1.366881
N7	C18	1.148340
C8	C11	1.509901
C8	C12	1.510374
C8	C10	1.517641
C8	C9	1.501166
C9	C13	1.468854
C9	C10	1.512811
C9	H30	1.084122
C10	C14	1.476295
C10	H31	1.084387
C11	H33	1.087198
C11	H34	1.091737
C11	H32	1.091080
C12	H35	1.089302
C12	H37	1.090843
C12	H36	1.091057
C13	C15	1.327687
C13	H38	1.083002
C16	C17	1.508515
C16	H39	1.094711
C16	C18	1.464581
C17	C20	1.389390
C17	C19	1.387000
C19	H40	1.082612
C19	C21	1.387537
C20	H41	1.082428
C20	C22	1.383941
C21	C23	1.389707
C22	H42	1.081616
C22	C23	1.380524
C24	C25	1.388309
C24	C26	1.388174
C25	H43	1.082147
C25	C27	1.387407
C26	H44	1.082060
C26	C28	1.384505
C27	C29	1.385950
C27	H45	1.081864
C28	H46	1.081992
C28	C29	1.387688
C29	H47	1.081324

Total SCF energy

	Value	Units
Total Energy	-2149.91323761	Eh
Nuclear Repulsion	2937.28980473	Eh
Electronic Energy	-5087.20304234	Eh
One Electron Energy	-8787.41716154	Eh
Two Electron Energy	3700.21411920	Eh
Potential Energy	-4293.43733369	Eh
Kinetic Energy	2143.52409608	Eh
Virial Ratio	2.00298067
Dispersion correction	-0.025141112	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.20810	-10.95687	-0.74877
y	-13.87439	13.43998	-0.43441
z	8.54077	-7.66179	0.87898
μ [Debye]			3.13578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91323761	Eh
Final Single Point Energy	-2149.93837872
Nuclear Repulsion	2937.28980473	Eh
Dispersion correction	-0.025141112	Eh

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