Cyhalothrin_gamma_CONF158_gas

Title:	Cyhalothrin_gamma_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456123
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_gamma_CONF158_gas
Cl	-2.301493	1.833640	2.147439
F	-3.481429	-0.225727	0.251680
F	-1.683843	-0.924707	1.192960
F	-1.687242	-0.471257	-0.913006
O	1.766420	2.189640	-0.306842
O	2.460675	3.273941	1.525606
O	0.594314	-2.973234	-1.145123
N	3.955072	1.057987	-2.515598
C	-0.111512	4.461547	-0.890139
C	-0.859639	3.560449	0.039882
C	0.534265	4.064655	0.418962
C	0.388833	3.982162	-2.231993
C	-0.580443	5.899191	-0.939223
C	-1.128586	2.141968	-0.247047
C	1.685238	3.159447	0.617687
C	-1.775142	1.334884	0.585252
C	2.802505	1.217445	-0.176381
C	-2.153478	-0.081393	0.275432
C	2.212882	-0.090160	0.283102
C	3.445368	1.126547	-1.488718
C	1.687418	-0.989622	-0.628555
C	2.140630	-0.347663	1.647900
C	1.088603	-2.160924	-0.179836
C	1.543694	-1.517912	2.081737
C	1.018186	-2.431996	1.180439
C	-0.002353	-4.156070	-0.793162
C	0.775840	-5.280481	-0.563012
C	-1.384324	-4.216720	-0.715451
C	0.156407	-6.482156	-0.255281
C	-1.993066	-5.425742	-0.412827
C	-1.227013	-6.557951	-0.178468
H	-1.638422	4.032898	0.629600
H	0.532757	4.830858	1.184752
H	0.656033	2.931467	-2.272051
H	-0.382039	4.157140	-2.984130
H	1.271255	4.549233	-2.530529
H	-1.391482	6.012112	-1.660199
H	-0.947055	6.246779	0.027205
H	0.231678	6.561103	-1.242988
H	-0.821415	1.734310	-1.200678
H	3.551490	1.562573	0.541597
H	1.740436	-0.804650	-1.694804
H	2.541743	0.361446	2.360390
H	1.480265	-1.727447	3.140981
H	0.549656	-3.336208	1.544050
H	1.853934	-5.214040	-0.633868
H	-1.972840	-3.329320	-0.904913
H	0.759015	-7.363105	-0.078559
H	-3.072163	-5.480144	-0.358428
H	-1.706416	-7.498264	0.057799

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	C16	1.722275
F2	C18	1.335983
F3	C18	1.331763
F4	C18	1.334824
O5	C17	1.426764
O5	C15	1.342338
O6	C15	1.199470
O7	C23	1.354972
O7	C26	1.370762
N8	C20	1.148469
C9	C10	1.495530
C9	C12	1.510208
C9	C13	1.512986
C9	C11	1.512712
C10	C14	1.471988
C10	H32	1.085117
C10	C11	1.529998
C11	H33	1.083284
C11	C15	1.477712
C12	H35	1.091133
C12	H36	1.090579
C12	H34	1.084878
C13	H37	1.091028
C13	H39	1.090844
C13	H38	1.090507
C14	C16	1.327457
C14	H40	1.081643
C16	C18	1.498321
C17	C19	1.506191
C17	H41	1.093428
C17	C20	1.464160
C19	C22	1.390756
C19	C21	1.384291
C21	H42	1.083472
C21	C23	1.389920
C22	C24	1.383485
C22	H43	1.082298
C23	C25	1.388808
C24	H44	1.081631
C24	C25	1.387100
C25	H45	1.081357
C26	C28	1.385482
C26	C27	1.386670
C27	H46	1.082461
C27	C29	1.386513
C28	C30	1.387041
C28	H47	1.081539
C29	C31	1.387622
C29	H48	1.081868
C30	H49	1.081836
C30	C31	1.386960
C31	H50	1.081590

Total SCF energy

	Value	Units
Total Energy	-1928.15840701	Eh
Nuclear Repulsion	3370.75201129	Eh
Electronic Energy	-5298.91041830	Eh
One Electron Energy	-9348.65283528	Eh
Two Electron Energy	4049.74241698	Eh
Potential Energy	-3849.85692497	Eh
Kinetic Energy	1921.69851797	Eh
Virial Ratio	2.00336155
Dispersion correction	-0.030199626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.85578	-12.89158	-1.03580
y	7.05990	-6.85190	0.20800
z	-9.55118	10.06966	0.51849
μ [Debye]			2.99131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15840701	Eh
Final Single Point Energy	-1928.18860663
Nuclear Repulsion	3370.75201129	Eh
Dispersion correction	-0.030199626	Eh

Report data

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