Cyhalothrin_gamma_CONF224_gas

Title:	Cyhalothrin_gamma_CONF224_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456164
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_CONF224_gas
Cl	-3.391545	4.567062	-2.680069
F	0.266933	5.394458	-1.691079
F	-1.474491	6.661204	-1.663144
F	-0.793601	5.814464	-3.517215
O	-0.162071	-0.815816	-1.492808
O	0.612697	1.154823	-0.782269
O	0.826519	-4.266480	2.201544
N	1.134809	-3.223939	-3.349442
C	-2.299379	1.475494	0.331328
C	-2.302932	2.152790	-1.009334
C	-1.753904	0.737902	-0.872513
C	-1.393775	1.954235	1.439312
C	-3.637805	0.990766	0.836166
C	-1.445980	3.305442	-1.295889
C	-0.316993	0.433628	-1.025283
C	-1.825283	4.376323	-1.982957
C	1.176943	-1.292580	-1.592136
C	-0.946320	5.567226	-2.215906
C	1.688013	-1.763245	-0.253044
C	1.136446	-2.377566	-2.573706
C	1.066899	-2.829830	0.380065
C	2.748168	-1.105509	0.353498
C	1.507520	-3.240095	1.630579
C	3.185316	-1.529455	1.597751
C	2.572460	-2.589514	2.245836
C	1.395295	-4.952573	3.242197
C	2.507832	-5.754793	3.029746
C	0.813384	-4.861471	4.495664
C	3.039385	-6.470626	4.090263
C	1.350187	-5.589136	5.548538
C	2.464675	-6.389670	5.351296
H	-3.266106	2.179422	-1.504774
H	-2.400174	-0.032678	-1.275554
H	-1.870424	2.783397	1.964017
H	-1.233709	1.153723	2.162878
H	-0.416346	2.289052	1.106664
H	-4.154480	1.790783	1.368399
H	-4.288592	0.658567	0.026831
H	-3.512025	0.155700	1.526787
H	-0.434885	3.298502	-0.914772
H	1.834853	-0.511326	-1.985363
H	0.242900	-3.355675	-0.087628
H	3.219074	-0.262829	-0.134267
H	4.009472	-1.021436	2.079942
H	2.922030	-2.899381	3.221447
H	2.946712	-5.821708	2.042370
H	-0.055459	-4.232659	4.639123
H	3.903854	-7.100244	3.927319
H	0.895465	-5.523872	6.527975
H	2.880565	-6.954491	6.174520

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	1.724970
F2	C18	1.333145
F3	C18	1.334653
F4	C18	1.333362
O5	C15	1.343016
O5	C17	1.424826
O6	C15	1.201458
O7	C23	1.357656
O7	C26	1.370105
N8	C20	1.148092
C9	C12	1.508953
C9	C13	1.510366
C9	C11	1.513545
C9	C10	1.502038
C10	H32	1.083455
C10	C14	1.464612
C10	C11	1.523831
C11	C15	1.476697
C11	H33	1.083467
C12	H36	1.085414
C12	H34	1.090880
C12	H35	1.090866
C13	H39	1.090923
C13	H37	1.090987
C13	H38	1.090368
C14	H40	1.080561
C14	C16	1.327674
C16	C18	1.498363
C17	C19	1.508604
C17	C20	1.463665
C17	H41	1.094455
C19	C22	1.387241
C19	C21	1.387160
C21	C23	1.387894
C21	H42	1.083616
C22	C24	1.385278
C22	H43	1.081562
C23	C25	1.391364
C24	H44	1.081584
C24	C25	1.385399
C25	H45	1.081681
C26	C27	1.387959
C26	C28	1.384955
C27	C29	1.385519
C27	H46	1.082592
C28	C30	1.387875
C28	H47	1.082069
C29	C31	1.388182
C29	H48	1.081793
C30	C31	1.386305
C30	H49	1.081817
C31	H50	1.081520

Total SCF energy

	Value	Units
Total Energy	-1928.16482579	Eh
Nuclear Repulsion	3054.28191390	Eh
Electronic Energy	-4982.44673969	Eh
One Electron Energy	-8715.45536255	Eh
Two Electron Energy	3733.00862286	Eh
Potential Energy	-3849.85894784	Eh
Kinetic Energy	1921.69412205	Eh
Virial Ratio	2.00336719
Dispersion correction	-0.024243623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.32841	-7.41417	-0.08576
y	-45.10436	44.45891	-0.64545
z	38.32972	-36.01416	2.31556
μ [Debye]			6.11395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16482579	Eh
Final Single Point Energy	-1928.18906941
Nuclear Repulsion	3054.2819139	Eh
Dispersion correction	-0.024243623	Eh

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