Cyhalothrin_CONF77_gas

Title:	Cyhalothrin_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455823
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_CONF77_gas
Cl	4.970479	-1.313766	-0.988421
F	4.402767	-5.040092	-0.065569
F	5.871296	-3.635940	0.650268
F	5.856289	-4.207523	-1.419821
O	-1.237594	-1.135092	0.844562
O	0.206743	0.372536	0.040076
O	-3.626733	4.099345	-0.482478
N	-3.397784	-1.197986	3.346347
C	0.749038	-1.995852	-1.993834
C	1.878879	-1.830670	-1.014854
C	0.457743	-1.945801	-0.509694
C	0.420554	-0.820776	-2.881544
C	0.531137	-3.328549	-2.670256
C	2.822788	-2.912571	-0.724766
C	-0.163052	-0.764456	0.125311
C	4.144376	-2.792798	-0.682527
C	-1.962144	-0.084455	1.468433
C	5.073968	-3.928448	-0.375939
C	-2.841295	0.660872	0.492690
C	-2.763673	-0.725852	2.513326
C	-2.801592	2.045165	0.473190
C	-3.680024	-0.036951	-0.366338
C	-3.627264	2.744035	-0.399900
C	-4.477594	0.670504	-1.250965
C	-4.462281	2.055794	-1.269235
C	-3.319355	4.837736	0.629284
C	-2.325141	5.796435	0.521867
C	-4.013260	4.664057	1.819941
C	-2.023740	6.590032	1.619291
C	-3.695489	5.456323	2.911132
C	-2.701024	6.419927	2.816715
H	2.291167	-0.829235	-0.972424
H	0.167850	-2.892507	-0.067085
H	1.002373	-0.885914	-3.802018
H	-0.635760	-0.828469	-3.156072
H	0.638598	0.138085	-2.418428
H	0.683456	-4.179041	-2.006752
H	-0.488957	-3.394153	-3.050777
H	1.210031	-3.442885	-3.516452
H	2.412279	-3.893310	-0.519369
H	-1.277738	0.617542	1.956379
H	-2.123237	2.575812	1.129673
H	-3.717023	-1.118262	-0.344429
H	-5.134363	0.138742	-1.926249
H	-5.093740	2.609321	-1.951521
H	-1.797867	5.918512	-0.414975
H	-4.795445	3.919125	1.893650
H	-1.248536	7.339952	1.536082
H	-4.234458	5.321991	3.839445
H	-2.459096	7.036862	3.671271

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	1.721497
F2	C18	1.335138
F3	C18	1.332064
F4	C18	1.334016
O5	C15	1.345115
O5	C17	1.420572
O6	C15	1.198651
O7	C26	1.369568
O7	C23	1.357823
N8	C20	1.148447
C9	C10	1.504070
C9	C12	1.508885
C9	C11	1.513284
C9	C13	1.510334
C10	H32	1.083814
C10	C11	1.512637
C10	C14	1.464795
C11	C15	1.477902
C11	H33	1.084524
C12	H36	1.086938
C12	H35	1.091432
C12	H34	1.090884
C13	H39	1.090879
C13	H38	1.090730
C13	H37	1.089392
C14	C16	1.327676
C14	H40	1.082846
C16	C18	1.499279
C17	C19	1.510130
C17	H41	1.095127
C17	C20	1.464800
C19	C21	1.385000
C19	C22	1.388651
C21	H42	1.082923
C21	C23	1.390122
C22	H43	1.082166
C22	C24	1.385343
C23	C25	1.388046
C24	C25	1.385495
C24	H44	1.081723
C25	H45	1.081964
C26	C28	1.389004
C26	C27	1.385317
C27	C29	1.387436
C27	H46	1.081940
C28	C30	1.385410
C28	H47	1.082668
C29	H48	1.081779
C29	C31	1.386172
C30	C31	1.387951
C30	H49	1.081803
C31	H50	1.081390

Total SCF energy

	Value	Units
Total Energy	-1928.16517224	Eh
Nuclear Repulsion	3050.33203715	Eh
Electronic Energy	-4978.49720940	Eh
One Electron Energy	-8707.38585851	Eh
Two Electron Energy	3728.88864911	Eh
Potential Energy	-3849.85739021	Eh
Kinetic Energy	1921.69221797	Eh
Virial Ratio	2.00336836
Dispersion correction	-0.024428456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.48117	43.85984	-0.62133
y	26.74385	-26.18124	0.56261
z	-7.59053	6.42285	-1.16768
μ [Debye]			3.65353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16517224	Eh
Final Single Point Energy	-1928.1896007
Nuclear Repulsion	3050.33203715	Eh
Dispersion correction	-0.024428456	Eh

Report data

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