Cyhalothrin_CONF146_gas

Title:	Cyhalothrin_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455720
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_CONF146_gas
Cl	2.147654	-5.703683	0.166822
F	4.924342	-4.151412	-2.057368
F	3.887339	-6.028925	-2.230091
F	5.126306	-5.639488	-0.515527
O	-0.491485	0.071247	-1.292551
O	-1.166477	-1.675700	-0.067812
O	-1.822860	4.258814	1.497770
N	-1.882036	1.939867	-3.638814
C	1.798340	-1.440082	1.002038
C	1.647209	-2.612031	0.070911
C	1.171656	-1.242650	-0.361309
C	0.950112	-1.427562	2.250526
C	3.157342	-0.813744	1.204695
C	2.792996	-3.213022	-0.618072
C	-0.278621	-1.013120	-0.527886
C	3.083394	-4.508184	-0.645860
C	-1.850428	0.439994	-1.499349
C	4.263952	-5.084679	-1.368960
C	-2.419662	1.177458	-0.312534
C	-1.851307	1.281253	-2.698594
C	-1.886366	2.407537	0.054231
C	-3.463825	0.623514	0.410681
C	-2.405890	3.079939	1.147523
C	-3.980758	1.309352	1.500271
C	-3.458922	2.534370	1.875852
C	-2.617179	5.322053	1.827146
C	-2.217828	6.114324	2.892741
C	-3.756515	5.638237	1.097700
C	-2.964092	7.234397	3.226708
C	-4.497331	6.755823	1.448683
C	-4.107781	7.557436	2.511895
H	0.855365	-3.300476	0.343248
H	1.790416	-0.712593	-1.077110
H	1.485731	-1.928385	3.058233
H	0.750220	-0.403429	2.570436
H	-0.004518	-1.931447	2.123339
H	3.732692	-1.380831	1.937943
H	3.748540	-0.759522	0.291208
H	3.048841	0.204155	1.581236
H	3.457483	-2.549594	-1.157615
H	-2.459695	-0.444822	-1.709961
H	-1.076545	2.857281	-0.507870
H	-3.865262	-0.342277	0.135003
H	-4.793333	0.879460	2.070022
H	-3.862846	3.062295	2.730067
H	-1.326143	5.854248	3.447805
H	-4.059551	5.025755	0.258039
H	-2.650095	7.853261	4.056720
H	-5.382429	7.003825	0.878011
H	-4.689308	8.429404	2.778133

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	1.721999
F2	C18	1.334544
F3	C18	1.332285
F4	C18	1.334097
O5	C15	1.343829
O5	C17	1.423189
O6	C15	1.199570
O7	C23	1.361008
O7	C26	1.367446
N8	C20	1.148360
C9	C12	1.509427
C9	C13	1.510052
C9	C11	1.513416
C9	C10	1.504428
C10	H32	1.084039
C10	C14	1.465850
C10	C11	1.512670
C11	C15	1.477747
C11	H33	1.084525
C12	H35	1.091397
C12	H34	1.090918
C12	H36	1.086920
C13	H38	1.089456
C13	H39	1.090722
C13	H37	1.090994
C14	H40	1.082953
C14	C16	1.327610
C16	C18	1.499646
C17	C20	1.464891
C17	C19	1.508778
C17	H41	1.094743
C19	C21	1.389970
C19	C22	1.385702
C21	C23	1.384672
C21	H42	1.083530
C22	H43	1.081620
C22	C24	1.387372
C23	C25	1.391756
C24	H44	1.081527
C24	C25	1.383489
C25	H45	1.082378
C26	C28	1.389298
C26	C27	1.386603
C27	H46	1.082053
C27	C29	1.386725
C28	C30	1.386000
C28	H47	1.082587
C29	C31	1.386844
C29	H48	1.081900
C30	C31	1.387354
C30	H49	1.081929
C31	H50	1.081381

Total SCF energy

	Value	Units
Total Energy	-1928.16544411	Eh
Nuclear Repulsion	3016.61620788	Eh
Electronic Energy	-4944.78165199	Eh
One Electron Energy	-8639.95687337	Eh
Two Electron Energy	3695.17522138	Eh
Potential Energy	-3849.84942537	Eh
Kinetic Energy	1921.68398126	Eh
Virial Ratio	2.00337280
Dispersion correction	-0.024152376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.25024	28.73098	-0.51927
y	49.42058	-48.62451	0.79606
z	24.58899	-22.84056	1.74843
μ [Debye]			5.05834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16544411	Eh
Final Single Point Energy	-1928.18959649
Nuclear Repulsion	3016.61620788	Eh
Dispersion correction	-0.024152376	Eh

Report data

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