Cyhalothrin_CONF346_gas

Title:	Cyhalothrin_CONF346_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455783
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_CONF346_gas
Cl	3.002030	-0.331735	2.158000
F	4.814287	-3.630246	1.211471
F	4.391727	-2.846194	3.174483
F	5.617980	-1.725935	1.813992
O	-1.484816	-1.145476	-0.009657
O	-1.990376	-3.280106	-0.420125
O	-2.319031	4.014472	-0.093229
N	-4.238620	-0.967190	-1.974847
C	1.050404	-1.694641	-1.629692
C	1.353123	-1.688536	-0.154699
C	0.254485	-2.583414	-0.701866
C	0.457387	-0.440303	-2.229679
C	1.975270	-2.410390	-2.587352
C	2.559847	-2.315246	0.390652
C	-1.176528	-2.402435	-0.371870
C	3.323375	-1.824785	1.360489
C	-2.855107	-0.862357	0.244452
C	4.545157	-2.513691	1.891601
C	-2.913566	0.520110	0.838729
C	-3.625911	-0.941536	-1.003714
C	-2.607143	1.619164	0.043002
C	-3.221302	0.680147	2.178485
C	-2.600458	2.886697	0.604749
C	-3.223914	1.956701	2.727177
C	-2.912591	3.056429	1.952375
C	-1.808715	3.907416	-1.362027
C	-2.627148	4.199311	-2.440515
C	-0.482088	3.546702	-1.550440
C	-2.106633	4.136054	-3.725294
C	0.025030	3.480763	-2.838940
C	-0.784038	3.772974	-3.928404
H	1.012480	-0.805077	0.371310
H	0.493955	-3.638335	-0.775730
H	-0.243688	-0.682891	-3.030044
H	-0.059154	0.185026	-1.506730
H	1.256665	0.161776	-2.664966
H	2.843201	-1.791426	-2.819159
H	2.339527	-3.363887	-2.206850
H	1.453945	-2.617729	-3.522733
H	2.858542	-3.266179	-0.032251
H	-3.274766	-1.593415	0.942003
H	-2.389661	1.481671	-1.009230
H	-3.455990	-0.178598	2.794183
H	-3.465273	2.093239	3.772649
H	-2.910521	4.051987	2.376084
H	-3.658820	4.478156	-2.271139
H	0.146648	3.327584	-0.696677
H	-2.742516	4.366515	-4.569589
H	1.060143	3.204638	-2.990764
H	-0.383009	3.722548	-4.931599

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	1.722929
F2	C18	1.334804
F3	C18	1.334123
F4	C18	1.333241
O5	C15	1.343944
O5	C17	1.422120
O6	C15	1.197908
O7	C26	1.371762
O7	C23	1.355821
N8	C20	1.148551
C9	C10	1.505749
C9	C12	1.511627
C9	C13	1.511551
C9	C11	1.511379
C10	H32	1.083154
C10	C11	1.518948
C10	C14	1.465045
C11	H33	1.084279
C11	C15	1.479679
C12	H36	1.091247
C12	H34	1.091302
C12	H35	1.086511
C13	H37	1.090942
C13	H38	1.089322
C13	H39	1.090737
C14	H40	1.082746
C14	C16	1.328198
C16	C18	1.499808
C17	C19	1.505921
C17	H41	1.094138
C17	C20	1.469124
C19	C21	1.391041
C19	C22	1.383929
C21	H42	1.083234
C21	C23	1.386450
C22	C24	1.389482
C22	H43	1.082407
C23	C25	1.393676
C24	C25	1.380812
C24	H44	1.081623
C25	H45	1.081975
C26	C28	1.387643
C26	C27	1.384981
C27	C29	1.387658
C27	H46	1.082030
C28	H47	1.082697
C28	C30	1.386272
C29	C31	1.386484
C29	H48	1.081801
C30	H49	1.082014
C30	C31	1.388132
C31	H50	1.081558

Total SCF energy

	Value	Units
Total Energy	-1928.16198932	Eh
Nuclear Repulsion	3191.97089320	Eh
Electronic Energy	-5120.13288252	Eh
One Electron Energy	-8990.40430948	Eh
Two Electron Energy	3870.27142696	Eh
Potential Energy	-3849.83058160	Eh
Kinetic Energy	1921.66859228	Eh
Virial Ratio	2.00337904
Dispersion correction	-0.026828962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.97176	27.49212	0.52036
y	16.88966	-16.00877	0.88089
z	-29.64580	29.48547	-0.16033
μ [Debye]			2.63227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16198932	Eh
Final Single Point Energy	-1928.18881828
Nuclear Repulsion	3191.9708932	Eh
Dispersion correction	-0.026828962	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License