Cyhalothrin_CONF203_gas

Title:	Cyhalothrin_CONF203_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455745
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_CONF203_gas
Cl	2.837938	-5.466724	-1.081466
F	5.619481	-3.207340	-2.571335
F	4.500861	-4.800398	-3.491894
F	5.751000	-5.211399	-1.794098
O	-0.238204	0.073723	-0.590381
O	-0.580849	-1.996187	0.193433
O	-3.210502	3.784031	2.263714
N	-2.494055	-0.480135	-3.015607
C	2.414690	-1.592249	1.110371
C	2.315048	-2.552443	-0.041930
C	1.651204	-1.192870	-0.133796
C	1.679547	-1.946853	2.380519
C	3.703361	-0.847489	1.365902
C	3.453311	-2.850914	-0.916312
C	0.173320	-1.128971	-0.147879
C	3.755616	-4.046355	-1.410535
C	-1.643211	0.292994	-0.666494
C	4.916680	-4.314864	-2.322252
C	-1.908097	1.755766	-0.427173
C	-2.117203	-0.143021	-1.984405
C	-2.471320	2.141593	0.778297
C	-1.571028	2.710310	-1.379228
C	-2.696199	3.487516	1.043046
C	-1.798435	4.047716	-1.105698
C	-2.355931	4.448401	0.100059
C	-3.936757	4.930396	2.442866
C	-5.050035	5.210384	1.661110
C	-3.562612	5.779472	3.471615
C	-5.786962	6.355705	1.917486
C	-4.314520	6.917557	3.724041
C	-5.423729	7.213014	2.946666
H	1.624404	-3.372762	0.114954
H	2.136957	-0.446469	-0.752174
H	0.787333	-2.542485	2.205074
H	2.337478	-2.520517	3.034745
H	1.384148	-1.044468	2.919068
H	4.198098	-0.513707	0.454730
H	3.508772	0.039840	1.969677
H	4.406579	-1.475570	1.914545
H	4.101970	-2.029065	-1.193156
H	-2.164781	-0.308490	0.083113
H	-2.742766	1.405727	1.525573
H	-1.144106	2.414357	-2.328667
H	-1.537124	4.797442	-1.840180
H	-2.521554	5.499341	0.297032
H	-5.342396	4.537527	0.864885
H	-2.695399	5.541420	4.073238
H	-6.655894	6.574003	1.310987
H	-4.025635	7.578074	4.530676
H	-6.006490	8.102388	3.144203

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	1.722750
F2	C18	1.335133
F3	C18	1.332933
F4	C18	1.333721
O5	C15	1.345969
O5	C17	1.424050
O6	C15	1.198886
O7	C23	1.357372
O7	C26	1.368830
N8	C20	1.148495
C9	C12	1.509786
C9	C13	1.510178
C9	C11	1.513396
C9	C10	1.503229
C10	C14	1.466039
C10	H32	1.083755
C10	C11	1.515773
C11	H33	1.084187
C11	C15	1.479332
C12	H36	1.091602
C12	H34	1.087016
C12	H35	1.090860
C13	H38	1.090762
C13	H39	1.090876
C13	H37	1.089224
C14	C16	1.328429
C14	H40	1.082976
C16	C18	1.500465
C17	H41	1.093494
C17	C20	1.466856
C17	C19	1.505703
C19	C22	1.389668
C19	C21	1.385367
C21	C23	1.390026
C21	H42	1.083330
C22	H43	1.082259
C22	C24	1.383903
C23	C25	1.388635
C24	C25	1.387516
C24	H44	1.081590
C25	H45	1.081991
C26	C27	1.388857
C26	C28	1.385366
C27	H46	1.082675
C27	C29	1.385839
C28	H47	1.081978
C28	C30	1.387199
C29	C31	1.387850
C29	H48	1.081914
C30	C31	1.386345
C30	H49	1.081849
C31	H50	1.081488

Total SCF energy

	Value	Units
Total Energy	-1928.16546171	Eh
Nuclear Repulsion	2963.98642211	Eh
Electronic Energy	-4892.15188383	Eh
One Electron Energy	-8534.71992151	Eh
Two Electron Energy	3642.56803769	Eh
Potential Energy	-3849.83220667	Eh
Kinetic Energy	1921.66674496	Eh
Virial Ratio	2.00338181
Dispersion correction	-0.023004284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.68003	29.81001	0.12998
y	49.02596	-46.58287	2.44309
z	30.56093	-28.76518	1.79575
μ [Debye]			7.71397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16546171	Eh
Final Single Point Energy	-1928.188466
Nuclear Repulsion	2963.98642211	Eh
Dispersion correction	-0.023004284	Eh

Report data

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