Cyhalothrin_gamma_CONF73_gas

Title:	Cyhalothrin_gamma_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456278
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_CONF73_gas
Cl	-2.146140	0.212988	1.333713
F	-3.735971	-0.237477	-1.145729
F	-1.726645	-0.907004	-1.511986
F	-2.461106	0.869831	-2.481828
O	1.263068	1.673832	-0.378171
O	2.708314	2.475541	1.126231
O	1.067140	-3.201383	1.485126
N	1.414347	0.139501	-3.291038
C	-0.229897	4.299906	0.638523
C	-1.000197	3.029540	0.827218
C	0.439039	3.115345	1.299688
C	0.201116	4.731019	-0.742063
C	-0.565770	5.460220	1.544993
C	-1.444233	2.202210	-0.310602
C	1.592141	2.407048	0.697377
C	-1.993446	1.001997	-0.189032
C	2.302956	0.888509	-0.950594
C	-2.483372	0.177750	-1.342598
C	2.652753	-0.303682	-0.093532
C	1.790797	0.471971	-2.258283
C	1.656337	-1.206620	0.258361
C	3.953165	-0.469617	0.352661
C	1.980067	-2.293066	1.059438
C	4.263376	-1.560703	1.150746
C	3.286874	-2.473034	1.503443
C	-0.073225	-3.420759	0.757413
C	-0.012060	-3.803958	-0.575781
C	-1.290380	-3.302718	1.406405
C	-1.188003	-4.066509	-1.258628
C	-2.460357	-3.575070	0.712951
C	-2.414233	-3.954151	-0.618889
H	-1.703118	3.024682	1.655239
H	0.571865	3.208111	2.371656
H	-0.598218	5.293717	-1.227265
H	1.068802	5.388614	-0.673562
H	0.469914	3.908540	-1.402091
H	-1.375169	6.057274	1.121941
H	-0.882991	5.127255	2.533735
H	0.298419	6.112830	1.676831
H	-1.357512	2.611927	-1.308583
H	3.198427	1.496823	-1.115425
H	0.640122	-1.064122	-0.089123
H	4.715431	0.253324	0.094794
H	5.276113	-1.698814	1.504471
H	3.522199	-3.325514	2.126740
H	0.944075	-3.894202	-1.075523
H	-1.315433	-3.003192	2.445751
H	-1.143211	-4.357680	-2.299423
H	-3.412353	-3.480129	1.217866
H	-3.329168	-4.156282	-1.158702

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	1.721802
F2	C18	1.334232
F3	C18	1.333424
F4	C18	1.333160
O5	C15	1.342646
O5	C17	1.423295
O6	C15	1.197685
O7	C23	1.356350
O7	C26	1.370447
N8	C20	1.148405
C9	C12	1.509188
C9	C10	1.497597
C9	C13	1.510241
C9	C11	1.512547
C10	H32	1.086159
C10	C14	1.475221
C10	C11	1.517231
C11	H33	1.084142
C11	C15	1.481252
C12	H35	1.090872
C12	H36	1.088284
C12	H34	1.091323
C13	H37	1.091134
C13	H38	1.090461
C13	H39	1.090919
C14	H40	1.082291
C14	C16	1.325491
C16	C18	1.500042
C17	C20	1.464876
C17	H41	1.095027
C17	C19	1.509382
C19	C21	1.389953
C19	C22	1.384808
C21	C23	1.388125
C21	H42	1.083395
C22	H43	1.081753
C22	C24	1.386953
C23	C25	1.391860
C24	H44	1.081588
C24	C25	1.382136
C25	H45	1.081942
C26	C27	1.388520
C26	C28	1.384410
C27	C29	1.384939
C27	H46	1.082627
C28	H47	1.081935
C28	C30	1.387047
C29	H48	1.081684
C29	C31	1.387635
C30	H49	1.081781
C30	C31	1.385506
C31	H50	1.081370

Total SCF energy

	Value	Units
Total Energy	-1928.15601530	Eh
Nuclear Repulsion	3459.49119516	Eh
Electronic Energy	-5387.64721046	Eh
One Electron Energy	-9526.78593418	Eh
Two Electron Energy	4139.13872372	Eh
Potential Energy	-3849.85224146	Eh
Kinetic Energy	1921.69622615	Eh
Virial Ratio	2.00336150
Dispersion correction	-0.032174152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.94178	-15.91018	0.03160
y	16.24131	-14.95146	1.28985
z	9.22897	-8.27832	0.95066
μ [Debye]			4.07358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1560153	Eh
Final Single Point Energy	-1928.18818945
Nuclear Repulsion	3459.49119516	Eh
Dispersion correction	-0.032174152	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License