Cyhalothrin_gamma_CONF201_gas

Title:	Cyhalothrin_gamma_CONF201_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456150
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_CONF201_gas
Cl	-3.398210	4.432872	-3.075638
F	-1.667377	6.660731	-2.064726
F	-0.752669	5.703729	-3.754820
F	0.109922	5.476272	-1.793371
O	0.046109	-0.716422	-1.377942
O	0.564134	1.291957	-0.544784
O	0.766463	-4.221880	2.321780
N	1.749293	-2.956372	-3.114792
C	-2.503335	1.446731	0.052674
C	-2.339625	2.092334	-1.293677
C	-1.723002	0.723015	-1.021733
C	-1.824875	2.018274	1.273269
C	-3.865385	0.866837	0.355109
C	-1.524498	3.294069	-1.500703
C	-0.263612	0.515394	-0.937923
C	-1.891536	4.334870	-2.240393
C	1.416886	-1.093878	-1.312008
C	-1.041462	5.551156	-2.460978
C	1.796489	-1.601133	0.057944
C	1.586974	-2.137375	-2.326292
C	1.139787	-2.704340	0.586570
C	2.798641	-0.970052	0.778664
C	1.487661	-3.175266	1.843308
C	3.145774	-1.456002	2.030391
C	2.497476	-2.552967	2.571714
C	1.339987	-5.121567	3.177823
C	2.545197	-5.744308	2.879160
C	0.644135	-5.443761	4.332424
C	3.050583	-6.694588	3.752477
C	1.156573	-6.403388	5.192776
C	2.361525	-7.028156	4.910128
H	-3.211360	2.032761	-1.934546
H	-2.243839	-0.099552	-1.497040
H	-2.460629	2.789496	1.710102
H	-1.686714	1.239627	2.024805
H	-0.852064	2.459343	1.080281
H	-4.523626	1.632500	0.767952
H	-4.346993	0.461090	-0.535000
H	-3.787126	0.061621	1.087188
H	-0.554883	3.343118	-1.025034
H	2.060774	-0.251500	-1.583854
H	0.361492	-3.212390	0.029741
H	3.299220	-0.101240	0.372509
H	3.924709	-0.967574	2.600059
H	2.771412	-2.916034	3.553666
H	3.078651	-5.498000	1.969737
H	-0.296090	-4.952133	4.544632
H	3.986799	-7.184142	3.518950
H	0.610086	-6.659156	6.090832
H	2.759358	-7.775038	5.583595

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	1.725487
F2	C18	1.334145
F3	C18	1.334431
F4	C18	1.333039
O5	C15	1.344215
O5	C17	1.423324
O6	C15	1.201154
O7	C23	1.358110
O7	C26	1.367909
N8	C20	1.148406
C9	C12	1.508914
C9	C13	1.510935
C9	C11	1.512295
C9	C10	1.502087
C10	C14	1.466785
C10	H32	1.083598
C10	C11	1.526176
C11	C15	1.476465
C11	H33	1.083423
C12	H34	1.090775
C12	H36	1.085425
C12	H35	1.090956
C13	H39	1.091071
C13	H37	1.090853
C13	H38	1.090354
C14	H40	1.081120
C14	C16	1.328580
C16	C18	1.500212
C17	C19	1.509362
C17	C20	1.465124
C17	H41	1.094574
C19	C21	1.388441
C19	C22	1.386365
C21	C23	1.386426
C21	H42	1.083474
C22	C24	1.386892
C22	H43	1.081839
C23	C25	1.391962
C24	H44	1.081584
C24	C25	1.384432
C25	H45	1.082168
C26	C27	1.389078
C26	C28	1.386046
C27	C29	1.386048
C27	H46	1.082724
C28	C30	1.386969
C28	H47	1.082014
C29	C31	1.387885
C29	H48	1.081988
C30	C31	1.386411
C30	H49	1.081929
C31	H50	1.081509

Total SCF energy

	Value	Units
Total Energy	-1928.16469963	Eh
Nuclear Repulsion	3039.45914855	Eh
Electronic Energy	-4967.62384818	Eh
One Electron Energy	-8685.77757274	Eh
Two Electron Energy	3718.15372455	Eh
Potential Energy	-3849.82425694	Eh
Kinetic Energy	1921.65955731	Eh
Virial Ratio	2.00338517
Dispersion correction	-0.023987203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.65761	-5.96406	-0.30645
y	-46.40560	45.69896	-0.70665
z	38.19451	-36.06374	2.13077
μ [Debye]			5.75899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16469963	Eh
Final Single Point Energy	-1928.18868683
Nuclear Repulsion	3039.45914855	Eh
Dispersion correction	-0.023987203	Eh

Report data

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