Cyhalothrin_CONF94_gas

Title:	Cyhalothrin_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455836
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_CONF94_gas
Cl	2.583151	0.384659	-0.528025
F	4.098042	0.217729	2.098113
F	5.252573	-0.554221	0.461450
F	4.493780	-1.895491	1.966365
O	-1.856334	-1.563914	-0.471298
O	-2.410149	-2.727956	1.356536
O	-1.522109	3.588383	0.661064
N	-3.666304	-0.305214	-2.933306
C	0.456958	-3.601214	-0.691313
C	0.920706	-2.254290	-0.209214
C	-0.221437	-2.963699	0.498534
C	-0.219234	-3.666664	-2.040516
C	1.274870	-4.836280	-0.392699
C	2.177044	-2.061350	0.517344
C	-1.600668	-2.426860	0.525280
C	2.949401	-0.982529	0.455552
C	-3.131124	-0.925686	-0.452690
C	4.207952	-0.806181	1.250441
C	-3.112338	0.292381	0.436212
C	-3.418922	-0.581503	-1.846379
C	-2.314297	1.377194	0.084620
C	-3.848448	0.302291	1.608178
C	-2.268498	2.485906	0.915895
C	-3.792793	1.419206	2.432368
C	-3.011736	2.506525	2.094664
C	-0.848162	3.680744	-0.530851
C	0.509990	3.410215	-0.559202
C	-1.523165	4.071721	-1.677488
C	1.202909	3.546834	-1.753654
C	-0.821924	4.197704	-2.866460
C	0.540268	3.935921	-2.908140
H	0.622957	-1.424756	-0.838280
H	0.019295	-3.424932	1.449777
H	0.523863	-3.884259	-2.808780
H	-0.958763	-4.468898	-2.062182
H	-0.716308	-2.742416	-2.322106
H	0.648241	-5.725582	-0.469650
H	2.090432	-4.940667	-1.109420
H	1.707773	-4.837581	0.606849
H	2.501033	-2.857510	1.175718
H	-3.903471	-1.622200	-0.113027
H	-1.742874	1.354110	-0.835093
H	-4.448264	-0.553909	1.885307
H	-4.363949	1.439559	3.350595
H	-2.967223	3.378384	2.733955
H	1.017796	3.103940	0.345853
H	-2.584910	4.278178	-1.636229
H	2.266441	3.348839	-1.779366
H	-1.344103	4.502109	-3.763579
H	1.083599	4.038167	-3.837668

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	1.723591
F2	C18	1.333799
F3	C18	1.333126
F4	C18	1.334482
O5	C17	1.425753
O5	C15	1.342836
O6	C15	1.198710
O7	C23	1.355541
O7	C26	1.372369
N8	C20	1.148453
C9	C11	1.510755
C9	C10	1.503890
C9	C12	1.510585
C9	C13	1.511138
C10	C11	1.519427
C10	H32	1.082823
C10	C14	1.464069
C11	H33	1.084228
C11	C15	1.480267
C12	H34	1.090766
C12	H36	1.086559
C12	H35	1.091307
C13	H37	1.090616
C13	H38	1.090746
C13	H39	1.089267
C14	H40	1.082726
C14	C16	1.328235
C16	C18	1.498966
C17	H41	1.094085
C17	C20	1.464124
C17	C19	1.508041
C19	C22	1.384002
C19	C21	1.391871
C21	H42	1.083019
C21	C23	1.386491
C22	H43	1.081507
C22	C24	1.389203
C23	C25	1.393673
C24	C25	1.380709
C24	H44	1.081561
C25	H45	1.082041
C26	C28	1.386820
C26	C27	1.385123
C27	C29	1.387630
C27	H46	1.082033
C28	H47	1.082418
C28	C30	1.386097
C29	H48	1.082111
C29	C31	1.386838
C30	H49	1.081737
C30	C31	1.387744
C31	H50	1.081520

Total SCF energy

	Value	Units
Total Energy	-1928.16365419	Eh
Nuclear Repulsion	3267.46472333	Eh
Electronic Energy	-5195.62837752	Eh
One Electron Energy	-9141.75365668	Eh
Two Electron Energy	3946.12527916	Eh
Potential Energy	-3849.84620716	Eh
Kinetic Energy	1921.68255297	Eh
Virial Ratio	2.00337262
Dispersion correction	-0.027144105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.57507	26.69883	0.12375
y	-9.37030	8.61252	-0.75778
z	-12.25675	12.42132	0.16457
μ [Debye]			1.99598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16365419	Eh
Final Single Point Energy	-1928.19079829
Nuclear Repulsion	3267.46472333	Eh
Dispersion correction	-0.027144105	Eh

Report data

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