Cyfluthrin_CONF184_water

Title:	Cyfluthrin_CONF184_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455222
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF184_water
Cl	-4.438415	4.212474	-2.149447
Cl	-6.410567	2.700169	-0.687571
F	4.960972	-2.794180	2.466040
O	0.599938	0.862291	0.016771
O	0.127902	2.479111	-1.448755
O	2.503185	-3.600095	1.797054
N	1.351131	-0.495026	-2.998616
C	-1.577573	3.272863	1.195909
C	-2.401720	3.061398	-0.044604
C	-1.381565	2.023207	0.360864
C	-2.192051	3.072726	2.559296
C	-0.546849	4.373018	1.164558
C	-3.826889	2.718636	0.014393
C	-0.174899	1.847273	-0.467345
C	-4.754547	3.154167	-0.828496
C	1.818277	0.604651	-0.669208
C	2.656860	-0.316579	0.174617
C	1.535850	-0.003170	-1.975398
C	2.161968	-1.555252	0.566074
C	3.925581	0.085990	0.564427
C	2.943667	-2.393352	1.341298
C	4.711581	-0.748221	1.344530
C	4.214845	-1.977048	1.718989
C	1.976991	-4.503016	0.901040
C	2.425230	-4.599169	-0.409654
C	0.996925	-5.358177	1.384213
C	1.872870	-5.564181	-1.240834
C	0.462292	-6.323228	0.543234
C	0.892361	-6.428030	-0.772828
H	-2.105831	3.680536	-0.883636
H	-1.751804	1.109795	0.813595
H	-2.759906	3.956420	2.855038
H	-2.858122	2.212162	2.606253
H	-1.408777	2.918297	3.302806
H	0.296076	4.130167	1.813919
H	-0.159774	4.571720	0.166623
H	-0.990149	5.299751	1.532011
H	-4.157837	2.051669	0.801354
H	2.368695	1.531741	-0.853041
H	1.170225	-1.876263	0.267890
H	4.307466	1.052036	0.262428
H	5.704164	-0.449042	1.653504
H	3.197062	-3.941162	-0.788157
H	0.658711	-5.270595	2.408791
H	2.220825	-5.640318	-2.262581
H	-0.301223	-6.990532	0.920920
H	0.468344	-7.177537	-1.427456

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	C15	1.721878
Cl2	C15	1.722898
F3	C23	1.335101
O4	C16	1.421723
O4	C14	1.343477
O5	C14	1.205850
O6	C24	1.376585
O6	C21	1.363072
N7	C18	1.150225
C8	C12	1.507885
C8	C11	1.508795
C8	C9	1.504263
C8	C10	1.515704
C9	H30	1.083908
C9	C10	1.510947
C9	C13	1.466995
C10	H31	1.084603
C10	C14	1.474085
C11	H34	1.090951
C11	H32	1.091255
C11	H33	1.089232
C12	H37	1.091041
C12	H35	1.091407
C12	H36	1.088661
C13	H38	1.083365
C13	C15	1.326913
C16	H39	1.093732
C16	C17	1.504635
C16	C18	1.468109
C17	C20	1.386963
C17	C19	1.390132
C19	H40	1.084212
C19	C21	1.383632
C20	H41	1.081797
C20	C22	1.386458
C21	C23	1.389911
C22	C23	1.377310
C22	H42	1.081755
C24	C26	1.387547
C24	C25	1.388554
C25	H43	1.082572
C25	C27	1.388240
C26	H44	1.082506
C26	C28	1.387228
C27	H45	1.082052
C27	C29	1.388043
C28	H46	1.082080
C28	C29	1.388511
C29	H47	1.081707

Solvation input


CPCM Dielectric	-0.04174800Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.92615155	Eh
Nuclear Repulsion	2837.17897599	Eh
Electronic Energy	-4987.10512754	Eh
One Electron Energy	-8587.59121227	Eh
Two Electron Energy	3600.48608472	Eh
Potential Energy	-4293.37313125	Eh
Kinetic Energy	2143.44697971	Eh
Virial Ratio	2.00302278
Dispersion correction	-0.022815044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.49945	-13.79908	0.70037
y	-5.45378	6.01415	0.56037
z	13.50046	-11.01742	2.48304
μ [Debye]			6.71055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92615155	Eh
Final Single Point Energy	-2149.94896659
CPCM Dielectric	-0.041748	Eh
Nuclear Repulsion	2837.17897599	Eh
Dispersion correction	-0.022815044	Eh

Report data

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