Cyfluthrin_beta_CONF4_gas

Title:	Cyfluthrin_beta_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455426
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_beta_CONF4_gas
Cl	-1.633195	-0.319718	-1.812550
Cl	-4.448947	-0.826458	-1.554155
F	3.761348	-3.053444	1.230448
O	1.141509	2.273231	-0.833409
O	0.883756	2.004755	1.369693
O	1.696128	-2.736954	-0.470648
N	3.670781	4.040118	0.601973
C	-2.026547	2.986277	0.915260
C	-2.021079	1.499675	0.769920
C	-1.038274	2.323805	-0.029554
C	-1.583427	3.602262	2.219472
C	-3.124783	3.765249	0.229651
C	-3.141182	0.779605	0.128645
C	0.395717	2.187454	0.291542
C	-3.069589	-0.008065	-0.935191
C	2.536338	2.073934	-0.695676
C	2.900040	0.702908	-0.161118
C	3.149102	3.168199	0.066700
C	2.143510	-0.386716	-0.569356
C	3.977517	0.506219	0.689602
C	2.427169	-1.656559	-0.095863
C	4.287900	-0.766628	1.142187
C	3.501979	-1.834987	0.763834
C	0.375601	-2.794047	-0.119388
C	-0.160103	-2.078555	0.943942
C	-0.424972	-3.636056	-0.878406
C	-1.509748	-2.213451	1.234426
C	-1.770839	-3.754720	-0.576160
C	-2.322850	-3.042774	0.478727
H	-1.573780	0.963464	1.604303
H	-1.253228	2.451044	-1.083332
H	-1.149712	4.589803	2.055592
H	-2.450423	3.727982	2.870519
H	-0.850632	3.001115	2.749737
H	-3.430181	3.316488	-0.715659
H	-4.008131	3.825683	0.868233
H	-2.796977	4.785058	0.024105
H	-4.113780	0.874915	0.598578
H	2.911332	2.168502	-1.719237
H	1.300753	-0.263732	-1.237976
H	4.575769	1.342264	1.026121
H	5.119919	-0.926111	1.814333
H	0.455705	-1.420506	1.543524
H	0.010855	-4.187383	-1.701151
H	-1.926261	-1.660731	2.066536
H	-2.393475	-4.405253	-1.175755
H	-3.375712	-3.132346	0.707504

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	1.711758
Cl2	C15	1.719160
F3	C23	1.330278
O4	C16	1.415711
O4	C14	1.352434
O5	C14	1.197485
O6	C24	1.367638
O6	C21	1.357254
N7	C18	1.148438
C8	C9	1.493700
C8	C11	1.508894
C8	C10	1.519285
C8	C12	1.510953
C9	H30	1.088023
C9	C10	1.511375
C9	C13	1.477960
C10	H31	1.082979
C10	C14	1.475813
C11	H34	1.086070
C11	H32	1.090964
C11	H33	1.091490
C12	H37	1.090741
C12	H35	1.090076
C12	H36	1.091670
C13	H38	1.084374
C13	C15	1.325631
C16	C18	1.467690
C16	H39	1.094185
C16	C17	1.515831
C17	C19	1.387904
C17	C20	1.386855
C19	H40	1.082782
C19	C21	1.384615
C20	H41	1.081722
C20	C22	1.386113
C21	C23	1.387852
C22	C23	1.379208
C22	H42	1.081421
C24	C26	1.387806
C24	C25	1.389093
C25	H43	1.082472
C25	C27	1.387126
C26	H44	1.082042
C26	C28	1.384482
C27	C29	1.385638
C27	H45	1.082308
C28	H46	1.081842
C28	C29	1.387217
C29	H47	1.081148

Total SCF energy

	Value	Units
Total Energy	-2149.90666738	Eh
Nuclear Repulsion	3205.42405512	Eh
Electronic Energy	-5355.33072249	Eh
One Electron Energy	-9324.32583659	Eh
Two Electron Energy	3968.99511409	Eh
Potential Energy	-4293.46455518	Eh
Kinetic Energy	2143.55788780	Eh
Virial Ratio	2.00296180
Dispersion correction	-0.032429362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.07898	7.79020	-1.28879
y	18.07630	-18.03173	0.04457
z	13.23584	-13.67872	-0.44288
μ [Debye]			3.46571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90666738	Eh
Final Single Point Energy	-2149.93909674
Nuclear Repulsion	3205.42405512	Eh
Dispersion correction	-0.032429362	Eh

Report data

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