Cyhalothrin_gamma_CONF306_gas

Title:	Cyhalothrin_gamma_CONF306_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456218
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_CONF306_gas
Cl	-4.190207	3.733698	-2.618826
F	-0.690370	4.619840	-4.037441
F	-2.543697	5.711775	-4.133409
F	-2.389253	3.779143	-5.059168
O	0.052507	-0.219509	-0.243843
O	0.783105	1.707100	-1.125752
O	1.069080	-4.022104	2.996650
N	0.368304	-2.662499	-2.495350
C	-1.349440	2.992536	0.764907
C	-2.067225	2.765937	-0.533329
C	-1.275294	1.630644	0.111557
C	-0.148891	3.903176	0.843629
C	-2.217037	3.061827	2.000666
C	-1.644182	3.398078	-1.785811
C	-0.039669	1.098933	-0.497456
C	-2.472111	3.846606	-2.722311
C	1.190834	-0.925756	-0.722678
C	-2.016806	4.493691	-3.996488
C	1.878954	-1.609524	0.430205
C	0.720275	-1.896285	-1.715235
C	1.187826	-2.544261	1.189772
C	3.195594	-1.297442	0.731113
C	1.816759	-3.160809	2.259141
C	3.818647	-1.926124	1.799884
C	3.139049	-2.853440	2.569663
C	1.656412	-5.115739	3.571528
C	2.480463	-5.965798	2.844856
C	1.355537	-5.384487	4.897513
C	3.008184	-7.088443	3.462749
C	1.882881	-6.516728	5.500343
C	2.713283	-7.369452	4.789260
H	-3.137818	2.624629	-0.446339
H	-1.890045	0.863596	0.566867
H	-0.485268	4.933725	0.965404
H	0.454666	3.649296	1.716249
H	0.503209	3.865601	-0.023273
H	-2.579980	4.078949	2.154867
H	-3.086716	2.407822	1.930272
H	-1.651700	2.769763	2.886865
H	-0.585341	3.512956	-1.969469
H	1.884105	-0.242617	-1.221304
H	0.162336	-2.805277	0.958176
H	3.734306	-0.569124	0.138580
H	4.844902	-1.685228	2.042028
H	3.632490	-3.330589	3.406268
H	2.702213	-5.759237	1.805499
H	0.707364	-4.713127	5.445183
H	3.647311	-7.753141	2.896913
H	1.644135	-6.728601	6.534064
H	3.124438	-8.250258	5.263161

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	1.724909
F2	C18	1.333050
F3	C18	1.334200
F4	C18	1.333636
O5	C15	1.345773
O5	C17	1.422623
O6	C15	1.200658
O7	C23	1.358224
O7	C26	1.368021
N8	C20	1.148715
C9	C13	1.511498
C9	C10	1.500660
C9	C11	1.512321
C9	C12	1.508900
C10	C14	1.465360
C10	H32	1.083376
C10	C11	1.527063
C11	H33	1.083323
C11	C15	1.476612
C12	H36	1.085433
C12	H35	1.090964
C12	H34	1.090876
C13	H39	1.090989
C13	H38	1.090422
C13	H37	1.090891
C14	H40	1.080774
C14	C16	1.328035
C16	C18	1.499850
C17	C19	1.506714
C17	H41	1.093587
C17	C20	1.465784
C19	C22	1.386175
C19	C21	1.388644
C21	C23	1.385366
C21	H42	1.083234
C22	C24	1.387699
C22	H43	1.082475
C23	C25	1.392606
C24	H44	1.081602
C24	C25	1.383592
C25	H45	1.082157
C26	C28	1.385997
C26	C27	1.389141
C27	C29	1.385862
C27	H46	1.082637
C28	H47	1.082033
C28	C30	1.386891
C29	H48	1.081886
C29	C31	1.387647
C30	C31	1.386486
C30	H49	1.081882
C31	H50	1.081411

Total SCF energy

	Value	Units
Total Energy	-1928.16406699	Eh
Nuclear Repulsion	3007.38916541	Eh
Electronic Energy	-4935.55323240	Eh
One Electron Energy	-8621.69329883	Eh
Two Electron Energy	3686.14006642	Eh
Potential Energy	-3849.84119152	Eh
Kinetic Energy	1921.67712452	Eh
Virial Ratio	2.00337567
Dispersion correction	-0.023315044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.77118	-22.84044	0.93075
y	-30.19752	30.04060	-0.15692
z	48.91028	-46.10087	2.80940
μ [Debye]			7.53319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16406699	Eh
Final Single Point Energy	-1928.18738204
Nuclear Repulsion	3007.38916541	Eh
Dispersion correction	-0.023315044	Eh

Report data

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