Cyhalothrin_CONF3_water

Title:	Cyhalothrin_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456037
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_CONF3_water
Cl	3.357215	-0.812343	-2.078765
F	5.067067	0.645783	-0.129698
F	5.561110	-1.440774	-0.078482
F	4.561727	-0.535833	1.598855
O	-2.427862	-1.421526	1.200519
O	-1.916482	-1.225167	-0.966094
O	-2.134709	3.569230	0.519298
N	-4.907671	-2.761626	-0.682430
C	0.457993	-3.081209	-0.032735
C	0.962240	-1.683337	-0.276984
C	-0.237537	-1.897876	0.614699
C	-0.163366	-3.811996	-1.195364
C	1.213583	-3.991609	0.903901
C	2.229141	-1.256849	0.326497
C	-1.570412	-1.473071	0.160468
C	3.308405	-0.889970	-0.353157
C	-3.767951	-1.051098	0.939070
C	4.623541	-0.551430	0.268873
C	-3.938063	0.385087	0.479978
C	-4.385335	-2.000979	0.004024
C	-2.944160	1.314329	0.746587
C	-5.110465	0.778079	-0.155043
C	-3.099805	2.622138	0.306654
C	-5.271125	2.100401	-0.539669
C	-4.262320	3.027401	-0.330119
C	-0.808581	3.238250	0.376916
C	0.088973	3.885159	1.214183
C	-0.360724	2.341747	-0.587048
C	1.446929	3.626254	1.090203
C	0.998688	2.084057	-0.689344
C	1.908030	2.717795	0.147292
H	0.748483	-1.291448	-1.265176
H	-0.072717	-1.801686	1.681904
H	0.607977	-4.390188	-1.706433
H	-0.925184	-4.512917	-0.850207
H	-0.614589	-3.152171	-1.932332
H	0.560866	-4.795555	1.247126
H	2.060342	-4.449136	0.389715
H	1.592334	-3.478275	1.786646
H	2.300596	-1.283733	1.407398
H	-4.280011	-1.184835	1.896191
H	-2.043898	1.034366	1.278658
H	-5.901374	0.066120	-0.354457
H	-6.184717	2.407229	-1.030707
H	-4.374000	4.052743	-0.658029
H	-0.273369	4.586688	1.954992
H	-1.053012	1.845537	-1.255085
H	2.144098	4.133410	1.744295
H	1.345673	1.386234	-1.440440
H	2.965223	2.505582	0.062392

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	1.728043
F2	C18	1.337495
F3	C18	1.338142
F4	C18	1.331509
O5	C15	1.348919
O5	C17	1.414712
O6	C15	1.204310
O7	C23	1.368799
O7	C26	1.374204
N8	C20	1.150060
C9	C12	1.507263
C9	C10	1.505978
C9	C13	1.508984
C9	C11	1.517633
C10	C14	1.466670
C10	H32	1.084340
C10	C11	1.510162
C11	C15	1.470830
C11	H33	1.084133
C12	H34	1.091085
C12	H36	1.087241
C12	H35	1.091233
C13	H38	1.091201
C13	H39	1.089129
C13	H37	1.090950
C14	C16	1.327155
C14	H40	1.083594
C16	C18	1.493691
C17	C19	1.517343
C17	H41	1.093696
C17	C20	1.468927
C19	C22	1.390043
C19	C21	1.386512
C21	C23	1.388571
C21	H42	1.082567
C22	C24	1.386465
C22	H43	1.082677
C23	C25	1.386059
C24	C25	1.385975
C24	H44	1.081625
C25	H45	1.082277
C26	C28	1.390511
C26	C27	1.387484
C27	C29	1.387965
C27	H46	1.082697
C28	H47	1.082479
C28	C30	1.387397
C29	C31	1.388162
C29	H48	1.082168
C30	C31	1.388700
C30	H49	1.082359
C31	H50	1.081619

Solvation input


CPCM Dielectric	-0.04025554Eh
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	-1928.17411544	Eh
Nuclear Repulsion	3303.03946683	Eh
Electronic Energy	-5231.21358227	Eh
One Electron Energy	-9212.86993689	Eh
Two Electron Energy	3981.65635461	Eh
Potential Energy	-3849.76770598	Eh
Kinetic Energy	1921.59359053	Eh
Virial Ratio	2.00342451
Dispersion correction	-0.029973440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.37473	29.34213	-0.03259
y	-5.20603	5.02749	-0.17854
z	4.30476	-2.08456	2.22020
μ [Debye]			5.66213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17411544	Eh
Final Single Point Energy	-1928.20408888
CPCM Dielectric	-0.04025554	Eh
Nuclear Repulsion	3303.03946683	Eh
Dispersion correction	-0.029973440	Eh

Report data

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