Cyhalothrin_CONF21_gas

Title:	Cyhalothrin_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455750
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_CONF21_gas
Cl	1.719789	-0.157352	-2.332352
F	4.022009	1.105419	-0.937341
F	4.720032	-0.637115	-1.977401
F	4.641066	-0.628882	0.176619
O	-2.072249	-1.626668	0.416394
O	-1.695354	-1.380131	2.613061
O	-1.492728	3.534777	0.029585
N	-5.126415	-2.627075	-0.398168
C	0.365237	-3.476663	0.410793
C	0.719046	-2.095955	-0.070574
C	0.023334	-2.283794	1.270072
C	-0.695026	-4.236670	-0.351023
C	1.445389	-4.384216	0.954428
C	2.088509	-1.580004	-0.074741
C	-1.324847	-1.731283	1.528693
C	2.603877	-0.752152	-0.977399
C	-3.330338	-0.959632	0.503707
C	4.008003	-0.228534	-0.928606
C	-3.241830	0.330235	-0.275821
C	-4.338377	-1.888699	-0.007337
C	-2.446491	1.334916	0.266963
C	-3.862680	0.510466	-1.500734
C	-2.248051	2.510767	-0.440329
C	-3.681687	1.706211	-2.183751
C	-2.872591	2.700937	-1.669038
C	-0.438717	3.281130	0.867252
C	-0.343743	4.035282	2.025954
C	0.537368	2.345858	0.545935
C	0.742701	3.855157	2.869502
C	1.609988	2.167759	1.405115
C	1.718196	2.918182	2.567034
H	0.085492	-1.720762	-0.864748
H	0.649013	-2.169035	2.147886
H	-0.218865	-4.851699	-1.115993
H	-1.243055	-4.905153	0.314803
H	-1.416317	-3.595724	-0.849420
H	0.999326	-5.169596	1.565755
H	1.987495	-4.864968	0.138949
H	2.172372	-3.867436	1.579975
H	2.738227	-1.884084	0.736419
H	-3.569635	-0.751296	1.550986
H	-1.983508	1.199221	1.237430
H	-4.484094	-0.265482	-1.927754
H	-4.166994	1.855708	-3.138725
H	-2.718156	3.626706	-2.207274
H	-1.111397	4.762211	2.255656
H	0.470885	1.771291	-0.369550
H	0.820500	4.447889	3.771077
H	2.373524	1.445308	1.156186
H	2.562489	2.776660	3.227868

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	1.723745
F2	C18	1.334055
F3	C18	1.331876
F4	C18	1.335129
O5	C15	1.344159
O5	C17	1.426656
O6	C15	1.198515
O7	C26	1.370023
O7	C23	1.356440
N8	C20	1.148456
C9	C11	1.509369
C9	C13	1.511926
C9	C10	1.504410
C9	C12	1.510673
C10	C11	1.522048
C10	C14	1.463438
C10	H32	1.082993
C11	H33	1.084067
C11	C15	1.479779
C12	H35	1.091114
C12	H36	1.086035
C12	H34	1.090949
C13	H39	1.089438
C13	H37	1.090649
C13	H38	1.090875
C14	C16	1.328809
C14	H40	1.082857
C16	C18	1.499375
C17	C19	1.509720
C17	H41	1.094285
C17	C20	1.463036
C19	C22	1.385045
C19	C21	1.391604
C21	H42	1.083777
C21	C23	1.386458
C22	C24	1.388912
C22	H43	1.081941
C23	C25	1.391381
C24	C25	1.381682
C24	H44	1.081595
C25	H45	1.081941
C26	C27	1.385769
C26	C28	1.389504
C27	H46	1.081888
C27	C29	1.387220
C28	H47	1.082894
C28	C30	1.385793
C29	H48	1.081768
C29	C31	1.386001
C30	H49	1.080226
C30	C31	1.387407
C31	H50	1.081462

Total SCF energy

	Value	Units
Total Energy	-1928.16223227	Eh
Nuclear Repulsion	3332.91074571	Eh
Electronic Energy	-5261.07297799	Eh
One Electron Energy	-9272.09460989	Eh
Two Electron Energy	4011.02163190	Eh
Potential Energy	-3849.83928127	Eh
Kinetic Energy	1921.67704899	Eh
Virial Ratio	2.00337475
Dispersion correction	-0.029364877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.41514	21.16375	0.74861
y	-11.04777	10.87036	-0.17742
z	14.38592	-14.16654	0.21938
μ [Debye]			2.03347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16223227	Eh
Final Single Point Energy	-1928.19159715
Nuclear Repulsion	3332.91074571	Eh
Dispersion correction	-0.029364877	Eh

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