Cyhalothrin_CONF11_water

Title:	Cyhalothrin_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456005
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_CONF11_water
Cl	3.310060	-0.700587	-2.273093
F	5.596795	-1.251860	-0.310595
F	4.567357	-0.418677	1.386673
F	4.974054	0.801151	-0.340297
O	-2.294458	-1.431913	1.145585
O	-1.907200	-1.460989	-1.054585
O	-1.890666	3.512589	0.054303
N	-4.949554	-2.768533	-0.512868
C	0.563632	-3.180021	-0.156767
C	1.020446	-1.774141	-0.434671
C	-0.151989	-2.012358	0.491945
C	-0.065126	-3.948955	-1.290765
C	1.376013	-4.051107	0.769891
C	2.277358	-1.292734	0.143742
C	-1.501525	-1.611112	0.069505
C	3.311341	-0.837256	-0.551165
C	-3.630370	-1.025419	0.926836
C	4.611403	-0.423374	0.055020
C	-3.780500	0.385575	0.385498
C	-4.341943	-2.002404	0.092462
C	-2.723175	1.280804	0.480424
C	-5.001555	0.792469	-0.132574
C	-2.887695	2.581383	0.020507
C	-5.154206	2.101301	-0.569270
C	-4.104977	2.999732	-0.503662
C	-0.635611	3.113157	0.469034
C	-0.304152	3.194273	1.811669
C	0.272685	2.652657	-0.470771
C	0.962652	2.798285	2.218327
C	1.537317	2.264037	-0.052664
C	1.882785	2.328462	1.290993
H	0.772711	-1.399480	-1.421370
H	0.043923	-1.887295	1.550690
H	0.705019	-4.537441	-1.791888
H	-0.818254	-4.644267	-0.916395
H	-0.528568	-3.314044	-2.041801
H	0.772772	-4.892266	1.113954
H	2.242924	-4.456420	0.245600
H	1.733187	-3.521088	1.651782
H	2.380102	-1.343135	1.221361
H	-4.094728	-1.073667	1.915958
H	-1.779819	0.976606	0.912479
H	-5.836495	0.106861	-0.198459
H	-6.104606	2.422153	-0.973341
H	-4.223581	4.015996	-0.856685
H	-1.028868	3.555515	2.530060
H	-0.004698	2.598998	-1.515937
H	1.226752	2.854244	3.266081
H	2.252834	1.911223	-0.782642
H	2.865903	2.014911	1.614893

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	1.727344
F2	C18	1.338305
F3	C18	1.332390
F4	C18	1.336882
O5	C15	1.348630
O5	C17	1.413418
O6	C15	1.204445
O7	C26	1.380837
O7	C23	1.364681
N8	C20	1.150030
C9	C10	1.504130
C9	C13	1.509122
C9	C12	1.507497
C9	C11	1.515380
C10	C14	1.464972
C10	H32	1.084121
C10	C11	1.513264
C11	C15	1.469932
C11	H33	1.083957
C12	H35	1.091244
C12	H36	1.087173
C12	H34	1.091129
C13	H38	1.091189
C13	H39	1.089140
C13	H37	1.090792
C14	C16	1.326453
C14	H40	1.083679
C16	C18	1.492957
C17	C19	1.518713
C17	H41	1.093763
C17	C20	1.468678
C19	C21	1.388662
C19	C22	1.387421
C21	H42	1.081262
C21	C23	1.389279
C22	C24	1.388181
C22	H43	1.082370
C23	C25	1.389800
C24	H44	1.081425
C24	C25	1.382883
C25	H45	1.082351
C26	C27	1.385321
C26	C28	1.385747
C27	H46	1.082495
C27	C29	1.388153
C28	H47	1.082678
C28	C30	1.387492
C29	C31	1.388282
C29	H48	1.081974
C30	H49	1.081346
C30	C31	1.388853
C31	H50	1.081548

Solvation input


CPCM Dielectric	-0.04171766Eh
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	-1928.17423289	Eh
Nuclear Repulsion	3313.15627022	Eh
Electronic Energy	-5241.33050311	Eh
One Electron Energy	-9233.01718279	Eh
Two Electron Energy	3991.68667968	Eh
Potential Energy	-3849.79501970	Eh
Kinetic Energy	1921.62078681	Eh
Virial Ratio	2.00341037
Dispersion correction	-0.029837629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.37062	28.81750	0.44688
y	-7.33409	7.24565	-0.08843
z	7.70674	-5.19198	2.51475
μ [Debye]			6.49603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17423289	Eh
Final Single Point Energy	-1928.20407052
CPCM Dielectric	-0.04171766	Eh
Nuclear Repulsion	3313.15627022	Eh
Dispersion correction	-0.029837629	Eh

Report data

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