Cyfluthrin_CONF138_gas

Title:	Cyfluthrin_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454893
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_CONF138_gas
Cl	-4.597284	3.116218	-3.100125
Cl	-5.237422	5.448402	-1.526551
F	4.825125	-1.901314	-0.334026
O	-0.335603	1.139276	1.532342
O	-1.133418	0.185687	-0.327303
O	2.626319	-3.458322	-0.530354
N	0.359298	0.076272	4.588628
C	-0.635313	3.105278	-1.433103
C	-2.102210	2.863226	-1.226701
C	-1.135513	2.572444	-0.102421
C	-0.102978	4.518032	-1.419494
C	0.100301	2.201770	-2.392109
C	-3.063170	3.965057	-1.062812
C	-0.893657	1.175228	0.305712
C	-4.151104	4.146453	-1.801216
C	0.051000	-0.143405	2.003197
C	1.334951	-0.613526	1.364927
C	0.215794	-0.000883	3.451909
C	1.380678	-1.835318	0.714740
C	2.472568	0.184447	1.420840
C	2.562281	-2.280029	0.140061
C	3.650413	-0.242473	0.835131
C	3.690011	-1.475342	0.210116
C	2.551607	-4.628412	0.174185
C	2.763261	-4.710168	1.543525
C	2.265660	-5.769083	-0.564838
C	2.680315	-5.947404	2.168174
C	2.190658	-6.995046	0.073432
C	2.393760	-7.092292	1.443285
H	-2.486855	1.983413	-1.730662
H	-1.106617	3.285129	0.714571
H	-0.593065	5.153626	-0.682922
H	0.964071	4.518226	-1.192983
H	-0.236069	4.984592	-2.396664
H	-0.331229	1.206187	-2.457027
H	0.077289	2.638717	-3.391473
H	1.147169	2.096085	-2.101196
H	-2.886554	4.688639	-0.276451
H	-0.741860	-0.877527	1.825668
H	0.496106	-2.455764	0.638861
H	2.447066	1.141154	1.926496
H	4.544470	0.364935	0.873378
H	2.996110	-3.830140	2.128434
H	2.106627	-5.687247	-1.631942
H	2.846950	-6.008552	3.235489
H	1.967047	-7.880954	-0.506092
H	2.331169	-8.051192	1.939114

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	1.716865
Cl2	C15	1.717731
F3	C23	1.328919
O4	C14	1.348087
O4	C16	1.420013
O5	C14	1.198910
O6	C21	1.357178
O6	C24	1.367870
N7	C18	1.148336
C8	C11	1.509781
C8	C9	1.500992
C8	C12	1.509022
C8	C10	1.518166
C9	C13	1.471168
C9	C10	1.510981
C9	H30	1.084435
C10	C14	1.475561
C10	H31	1.084542
C11	H32	1.089359
C11	H34	1.090987
C11	H33	1.090826
C12	H36	1.090954
C12	H35	1.087023
C12	H37	1.091665
C13	H38	1.083110
C13	C15	1.327308
C16	C18	1.465004
C16	H39	1.095024
C16	C17	1.508951
C17	C19	1.384778
C17	C20	1.390705
C19	H40	1.083134
C19	C21	1.387159
C20	C22	1.382980
C20	H41	1.082417
C21	C23	1.387157
C22	H42	1.081548
C22	C23	1.382815
C24	C26	1.388903
C24	C25	1.388011
C25	H43	1.082029
C25	C27	1.388459
C26	C28	1.384196
C26	H44	1.081989
C27	C29	1.385044
C27	H45	1.081974
C28	C29	1.388238
C28	H46	1.081981
C29	H47	1.081320

Total SCF energy

	Value	Units
Total Energy	-2149.91317965	Eh
Nuclear Repulsion	2849.56458103	Eh
Electronic Energy	-4999.47776068	Eh
One Electron Energy	-8612.09986378	Eh
Two Electron Energy	3612.62210310	Eh
Potential Energy	-4293.44340001	Eh
Kinetic Energy	2143.53022037	Eh
Virial Ratio	2.00297778
Dispersion correction	-0.023684898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.48310	-21.03594	0.44716
y	-13.17068	13.56893	0.39825
z	4.52520	-5.12739	-0.60218
μ [Debye]			2.15856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91317965	Eh
Final Single Point Energy	-2149.93686454
Nuclear Repulsion	2849.56458103	Eh
Dispersion correction	-0.023684898	Eh

Report data

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