Cyhalothrin_CONF65_gas

Title:	Cyhalothrin_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455817
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_CONF65_gas
Cl	2.613937	-5.224468	-0.995904
F	5.106992	-4.183795	-2.417319
F	5.531687	-4.951455	-0.457980
F	5.667803	-2.835778	-0.833326
O	-0.657792	0.271679	-0.929059
O	-1.222602	-1.864276	-0.565868
O	-3.386159	3.688946	2.167825
N	-1.832249	2.462749	-3.129657
C	1.240112	-1.689828	1.369053
C	1.597884	-2.466873	0.131138
C	0.970033	-1.092362	0.004517
C	0.110696	-2.213554	2.222990
C	2.327255	-1.024416	2.179694
C	2.994873	-2.660631	-0.268139
C	-0.409466	-0.983119	-0.517361
C	3.522337	-3.784418	-0.740643
C	-1.988753	0.548308	-1.359761
C	4.967652	-3.937281	-1.114410
C	-2.869345	0.936377	-0.196759
C	-1.880820	1.624702	-2.346114
C	-2.698547	2.172286	0.417386
C	-3.812986	0.036889	0.276030
C	-3.498250	2.513405	1.499209
C	-4.596149	0.384538	1.367645
C	-4.448206	1.616231	1.977293
C	-2.889225	4.798880	1.538292
C	-1.878124	5.500425	2.175101
C	-3.412445	5.246321	0.331934
C	-1.388205	6.663313	1.599159
C	-2.904769	6.402306	-0.239021
C	-1.893497	7.114974	0.389734
H	0.927128	-3.286866	-0.097101
H	1.622449	-0.274446	-0.279953
H	-0.634995	-2.764212	1.656318
H	0.513557	-2.885210	2.982172
H	-0.393877	-1.395000	2.738964
H	1.900017	-0.236134	2.800334
H	2.809243	-1.745808	2.840873
H	3.103030	-0.565726	1.568092
H	3.665416	-1.817786	-0.157883
H	-2.414111	-0.323026	-1.866503
H	-1.955937	2.867672	0.044537
H	-3.930392	-0.928770	-0.196445
H	-5.336271	-0.309763	1.741893
H	-5.064238	1.896000	2.821683
H	-1.486979	5.138906	3.116984
H	-4.207109	4.699077	-0.158977
H	-0.601371	7.213360	2.097960
H	-3.307273	6.748186	-1.181645
H	-1.504133	8.017636	-0.060936

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	1.721654
F2	C18	1.333325
F3	C18	1.333261
F4	C18	1.335114
O5	C15	1.343756
O5	C17	1.426003
O6	C15	1.199992
O7	C23	1.357022
O7	C26	1.369383
N8	C20	1.148312
C9	C11	1.513891
C9	C13	1.510560
C9	C10	1.504737
C9	C12	1.509661
C10	C14	1.465791
C10	H32	1.083695
C10	C11	1.516414
C11	H33	1.084231
C11	C15	1.478955
C12	H35	1.090769
C12	H34	1.086461
C12	H36	1.091262
C13	H39	1.089165
C13	H37	1.090465
C13	H38	1.090815
C14	H40	1.082669
C14	C16	1.328298
C16	C18	1.500668
C17	C20	1.463956
C17	H41	1.094047
C17	C19	1.509508
C19	C22	1.386747
C19	C21	1.390618
C21	C23	1.387886
C21	H42	1.083535
C22	C24	1.387742
C22	H43	1.081441
C23	C25	1.391367
C24	C25	1.382254
C24	H44	1.081617
C25	H45	1.082017
C26	C27	1.385647
C26	C28	1.388979
C27	C29	1.387097
C27	H46	1.082051
C28	C30	1.385650
C28	H47	1.082571
C29	C31	1.386372
C29	H48	1.081879
C30	C31	1.387768
C30	H49	1.081750
C31	H50	1.081437

Total SCF energy

	Value	Units
Total Energy	-1928.16649975	Eh
Nuclear Repulsion	3056.40058171	Eh
Electronic Energy	-4984.56708146	Eh
One Electron Energy	-8719.61247428	Eh
Two Electron Energy	3735.04539282	Eh
Potential Energy	-3849.83039127	Eh
Kinetic Energy	1921.66389151	Eh
Virial Ratio	2.00338384
Dispersion correction	-0.024447824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.04851	33.54581	-0.50271
y	37.43539	-36.96900	0.46640
z	23.60169	-22.00877	1.59291
μ [Debye]			4.40810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16649975	Eh
Final Single Point Energy	-1928.19094758
Nuclear Repulsion	3056.40058171	Eh
Dispersion correction	-0.024447824	Eh

Report data

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