Cyhalothrin_CONF263_gas

Title:	Cyhalothrin_CONF263_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455770
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_CONF263_gas
Cl	3.274630	-4.857994	0.225631
F	3.971423	-5.439667	-2.624794
F	5.635980	-4.484730	-1.656634
F	4.516854	-3.426451	-3.160296
O	-1.182988	-0.455233	-0.960887
O	-0.730464	-1.496973	0.975042
O	-2.972577	3.281870	2.335331
N	-3.767955	-1.601638	-2.702249
C	2.191528	-0.589511	0.400008
C	2.024079	-1.993379	-0.108538
C	1.040941	-0.914846	-0.526229
C	1.964299	-0.347945	1.872787
C	3.279424	0.287403	-0.175334
C	2.917498	-2.557172	-1.124210
C	-0.356442	-1.007378	-0.054915
C	3.491189	-3.753390	-1.076706
C	-2.581948	-0.451673	-0.678737
C	4.409322	-4.279038	-2.139507
C	-3.047132	0.963606	-0.440137
C	-3.242213	-1.090095	-1.818532
C	-2.818777	1.513785	0.815114
C	-3.635145	1.725418	-1.439891
C	-3.185166	2.826546	1.072886
C	-4.004221	3.034034	-1.168031
C	-3.787619	3.593088	0.079798
C	-2.751582	4.613885	2.553663
C	-1.797191	5.320863	1.832780
C	-3.474167	5.230374	3.562863
C	-1.578570	6.657452	2.125920
C	-3.236738	6.565569	3.854058
C	-2.295097	7.285640	3.134858
H	1.643761	-2.696161	0.623783
H	1.141882	-0.540235	-1.538543
H	1.248762	-1.035050	2.315000
H	2.909410	-0.460982	2.405638
H	1.607386	0.668553	2.046728
H	4.242719	0.043058	0.274467
H	3.385005	0.194485	-1.255373
H	3.068312	1.335525	0.039121
H	3.130645	-1.947469	-1.993163
H	-2.786816	-1.062057	0.205488
H	-2.362018	0.926156	1.603208
H	-3.819320	1.306464	-2.420421
H	-4.475898	3.628372	-1.939157
H	-4.092906	4.612198	0.277456
H	-1.228180	4.832639	1.051746
H	-4.210285	4.662576	4.116617
H	-0.836207	7.208929	1.564225
H	-3.799023	7.044946	4.644324
H	-2.117077	8.328135	3.360846

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	1.721374
F2	C18	1.332036
F3	C18	1.334228
F4	C18	1.334345
O5	C15	1.344927
O5	C17	1.427134
O6	C15	1.200170
O7	C23	1.358779
O7	C26	1.367762
N8	C20	1.148493
C9	C12	1.509657
C9	C11	1.512484
C9	C13	1.511130
C9	C10	1.502499
C10	H32	1.083900
C10	C14	1.465486
C10	C11	1.517979
C11	C15	1.477626
C11	H33	1.084114
C12	H35	1.090845
C12	H36	1.091288
C12	H34	1.086121
C13	H37	1.090854
C13	H39	1.090467
C13	H38	1.089158
C14	C16	1.327522
C14	H40	1.082704
C16	C18	1.499607
C17	C19	1.508755
C17	C20	1.463785
C17	H41	1.093798
C19	C21	1.389424
C19	C22	1.387669
C21	H42	1.083987
C21	C23	1.387094
C22	H43	1.082073
C22	C24	1.386579
C23	C25	1.391675
C24	C25	1.384390
C24	H44	1.081828
C25	H45	1.082060
C26	C27	1.389371
C26	C28	1.385883
C27	C29	1.385711
C27	H46	1.082659
C28	C30	1.387052
C28	H47	1.082085
C29	C31	1.387799
C29	H48	1.082003
C30	C31	1.386520
C30	H49	1.081891
C31	H50	1.081461

Total SCF energy

	Value	Units
Total Energy	-1928.16543014	Eh
Nuclear Repulsion	3015.64860305	Eh
Electronic Energy	-4943.81403319	Eh
One Electron Energy	-8637.84342656	Eh
Two Electron Energy	3694.02939337	Eh
Potential Energy	-3849.83597899	Eh
Kinetic Energy	1921.67054885	Eh
Virial Ratio	2.00337981
Dispersion correction	-0.023548906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.47519	24.77516	0.29997
y	53.59130	-50.98676	2.60454
z	20.77923	-19.87416	0.90507
μ [Debye]			7.04987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16543014	Eh
Final Single Point Energy	-1928.18897904
Nuclear Repulsion	3015.64860305	Eh
Dispersion correction	-0.023548906	Eh

Report data

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