Cyhalothrin_CONF144_gas

Title:	Cyhalothrin_CONF144_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455718
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_CONF144_gas
Cl	1.328755	-0.230296	-0.988879
F	4.808722	-1.063031	0.514579
F	3.642965	0.733847	0.714750
F	4.312216	0.104986	-1.226063
O	-1.858294	-1.344046	0.403284
O	-1.817024	-3.238860	-0.779240
O	-1.712510	3.698985	0.839309
N	-2.525805	-0.621222	-2.867599
C	0.613237	-4.069197	0.993620
C	1.166372	-3.140310	-0.033581
C	-0.051881	-2.727977	0.773179
C	-0.038847	-5.353072	0.539517
C	1.341600	-4.205863	2.310588
C	2.425874	-2.386551	0.151663
C	-1.320846	-2.524372	0.045398
C	2.585054	-1.125715	-0.231277
C	-2.997059	-0.890736	-0.306546
C	3.848855	-0.335066	-0.056776
C	-3.342484	0.477770	0.226807
C	-2.716170	-0.780671	-1.746037
C	-2.334506	1.431657	0.303162
C	-4.640210	0.787965	0.591866
C	-2.637769	2.713178	0.733449
C	-4.929297	2.072693	1.036571
C	-3.941016	3.035457	1.105647
C	-0.510010	3.565205	0.191928
C	0.646596	3.553061	0.953045
C	-0.451012	3.481174	-1.192896
C	1.877303	3.454822	0.320167
C	0.783762	3.370311	-1.812092
C	1.950048	3.353895	-1.059918
H	0.948126	-3.401667	-1.066424
H	0.135498	-1.985918	1.540849
H	0.709218	-6.146627	0.502520
H	-0.812564	-5.663017	1.243473
H	-0.496374	-5.276016	-0.442415
H	1.784769	-3.268334	2.648513
H	0.656098	-4.542794	3.089200
H	2.141011	-4.945196	2.233882
H	3.265892	-2.895461	0.609804
H	-3.837553	-1.580661	-0.178286
H	-1.321375	1.171999	0.025113
H	-5.423506	0.043437	0.529527
H	-5.940187	2.326759	1.325413
H	-4.165240	4.038586	1.443378
H	0.579071	3.622602	2.030703
H	-1.360269	3.494092	-1.780416
H	2.781604	3.448210	0.912787
H	0.831823	3.294253	-2.890158
H	2.910253	3.260433	-1.548511

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	1.718727
F2	C18	1.333313
F3	C18	1.334248
F4	C18	1.332509
O5	C15	1.345400
O5	C17	1.416381
O6	C15	1.198630
O7	C23	1.356144
O7	C26	1.372226
N8	C20	1.148723
C9	C13	1.511157
C9	C10	1.491285
C9	C11	1.513224
C9	C12	1.509887
C10	C14	1.479464
C10	H32	1.087522
C10	C11	1.518229
C11	H33	1.084011
C11	C15	1.476954
C12	H35	1.090989
C12	H36	1.086029
C12	H34	1.091192
C13	H37	1.090666
C13	H39	1.091584
C13	H38	1.090721
C14	H40	1.083749
C14	C16	1.327286
C16	C18	1.500923
C17	C19	1.508838
C17	C20	1.470764
C17	H41	1.094933
C19	C21	1.389874
C19	C22	1.383323
C21	C23	1.385428
C21	H42	1.082205
C22	C24	1.389914
C22	H43	1.082479
C23	C25	1.393143
C24	H44	1.081609
C24	C25	1.381443
C25	H45	1.081946
C26	C28	1.388625
C26	C27	1.384624
C27	C29	1.387381
C27	H46	1.082008
C28	H47	1.082633
C28	C30	1.385771
C29	H48	1.081204
C29	C31	1.385681
C30	C31	1.387897
C30	H49	1.081814
C31	H50	1.081412

Total SCF energy

	Value	Units
Total Energy	-1928.15904472	Eh
Nuclear Repulsion	3356.02537507	Eh
Electronic Energy	-5284.18441979	Eh
One Electron Energy	-9319.52610867	Eh
Two Electron Energy	4035.34168888	Eh
Potential Energy	-3849.84758667	Eh
Kinetic Energy	1921.68854194	Eh
Virial Ratio	2.00336709
Dispersion correction	-0.029590142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.18760	20.27360	0.08600
y	-13.41650	12.72668	-0.68982
z	11.25879	-9.56200	1.69679
μ [Debye]			4.66082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15904472	Eh
Final Single Point Energy	-1928.18863487
Nuclear Repulsion	3356.02537507	Eh
Dispersion correction	-0.029590142	Eh

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