Cyfluthrin_CONF346_gas

Title:	Cyfluthrin_CONF346_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454981
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF346_gas
Cl	-2.727631	0.611589	-1.291973
Cl	-5.420057	0.745967	-0.253162
F	4.880639	-2.778412	1.812082
O	0.809411	1.524183	0.071662
O	0.472912	3.400139	-1.095011
O	2.361143	-3.274606	1.220136
N	1.128258	0.370487	-3.085113
C	-1.644216	4.059664	1.118777
C	-2.319867	3.375947	-0.019735
C	-1.090442	2.744027	0.599293
C	-2.279941	3.985003	2.487190
C	-0.922943	5.360532	0.864594
C	-3.627417	2.698741	0.120060
C	0.119953	2.641350	-0.235258
C	-3.889501	1.508915	-0.405292
C	1.930867	1.223051	-0.743146
C	2.730609	0.147342	-0.058739
C	1.472319	0.764579	-2.062453
C	2.131077	-1.072584	0.239532
C	4.053934	0.375407	0.275934
C	2.858937	-2.071215	0.863336
C	4.787889	-0.615603	0.914171
C	4.189378	-1.820629	1.200145
C	1.351707	-3.850616	0.494596
C	0.310276	-4.424668	1.205936
C	1.388000	-3.918421	-0.891777
C	-0.704303	-5.076548	0.521565
C	0.360506	-4.562535	-1.562960
C	-0.687177	-5.143524	-0.863277
H	-2.140731	3.819002	-0.996550
H	-1.265694	1.885528	1.236885
H	-3.026159	4.772777	2.607181
H	-2.773084	3.029783	2.669678
H	-1.528256	4.122258	3.265395
H	-0.517807	5.432589	-0.141050
H	-1.613102	6.193477	1.008428
H	-0.099838	5.490787	1.568998
H	-4.425374	3.202841	0.652384
H	2.551182	2.110978	-0.897999
H	1.094413	-1.248242	-0.021269
H	4.523812	1.322091	0.043557
H	5.823018	-0.457618	1.184362
H	0.304473	-4.365581	2.286256
H	2.206633	-3.478173	-1.446605
H	-1.515230	-5.528026	1.077399
H	0.385860	-4.612771	-2.643186
H	-1.483229	-5.646602	-1.394863

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	C15	1.715033
Cl2	C15	1.716926
F3	C23	1.330285
O4	C16	1.418540
O4	C14	1.348189
O5	C14	1.199798
O6	C24	1.370094
O6	C21	1.350280
N7	C18	1.148704
C8	C11	1.510720
C8	C12	1.509007
C8	C9	1.490028
C8	C10	1.519023
C9	H30	1.087453
C9	C13	1.479134
C9	C10	1.514597
C10	C14	1.473796
C10	H31	1.083632
C11	H33	1.090384
C11	H32	1.091708
C11	H34	1.090629
C12	H36	1.091240
C12	H35	1.086576
C12	H37	1.091171
C13	C15	1.326789
C13	H38	1.083615
C16	C17	1.505042
C16	C18	1.470046
C16	H39	1.094159
C17	C19	1.391626
C17	C20	1.383911
C19	H40	1.083303
C19	C21	1.384260
C20	H41	1.082125
C20	C22	1.388574
C21	C23	1.395101
C22	H42	1.081413
C22	C23	1.375531
C24	C25	1.385684
C24	C26	1.388505
C25	H43	1.081950
C25	C27	1.386608
C26	H44	1.082503
C26	C28	1.386042
C27	H45	1.081844
C27	C29	1.386566
C28	H46	1.081691
C28	C29	1.387352
C29	H47	1.081374

Total SCF energy

	Value	Units
Total Energy	-2149.91159049	Eh
Nuclear Repulsion	2973.32225339	Eh
Electronic Energy	-5123.23384388	Eh
One Electron Energy	-8860.32507659	Eh
Two Electron Energy	3737.09123271	Eh
Potential Energy	-4293.44618147	Eh
Kinetic Energy	2143.53459098	Eh
Virial Ratio	2.00297499
Dispersion correction	-0.024536060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.16712	-3.37687	-0.20975
y	15.86242	-15.08014	0.78228
z	9.86352	-8.40977	1.45376
μ [Debye]			4.22992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91159049	Eh
Final Single Point Energy	-2149.93612655
Nuclear Repulsion	2973.32225339	Eh
Dispersion correction	-0.024536060	Eh

Report data

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