Cyfluthrin_CONF317_water

Title:	Cyfluthrin_CONF317_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455260
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_CONF317_water
Cl	-1.969356	4.115470	0.826527
Cl	-4.380473	5.153274	-0.375966
F	3.423726	-3.931241	-1.668308
O	0.787036	1.462469	-0.347948
O	-0.414616	0.169174	1.029469
O	2.532540	-3.757818	0.843335
N	3.680481	3.020566	-0.108782
C	-2.576148	0.341588	-1.232962
C	-2.871706	1.372349	-0.202410
C	-1.478578	1.304310	-0.791713
C	-3.070883	0.558153	-2.642698
C	-2.549726	-1.109590	-0.820827
C	-3.709054	2.558307	-0.485934
C	-0.361283	0.898689	0.069936
C	-3.398451	3.776332	-0.067539
C	1.983559	1.083290	0.331128
C	2.481122	-0.241283	-0.184235
C	2.928539	2.169378	0.071010
C	2.339554	-1.366110	0.613629
C	2.977099	-0.358799	-1.478445
C	2.654867	-2.617065	0.108667
C	3.322092	-1.603235	-1.977835
C	3.136853	-2.719385	-1.187185
C	1.348430	-3.994662	1.503168
C	1.430923	-4.729876	2.676559
C	0.121039	-3.563384	1.015575
C	0.268731	-5.040281	3.367666
C	-1.031394	-3.874304	1.724385
C	-0.965835	-4.610436	2.899614
H	-2.949923	1.000596	0.816828
H	-1.230486	2.067821	-1.519733
H	-3.034060	1.605668	-2.943795
H	-2.465462	-0.010961	-3.349882
H	-4.103393	0.217246	-2.740591
H	-2.347672	-1.250700	0.238278
H	-3.523028	-1.558411	-1.027089
H	-1.804351	-1.666529	-1.391562
H	-4.631810	2.426508	-1.039163
H	1.830013	1.042329	1.413870
H	1.967112	-1.274656	1.626367
H	3.096523	0.513544	-2.108667
H	3.709102	-1.711640	-2.982312
H	2.395704	-5.057314	3.042803
H	0.048068	-2.996720	0.095634
H	0.334164	-5.615657	4.281785
H	-1.987740	-3.538061	1.344452
H	-1.869190	-4.849357	3.444470

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	1.719500
Cl2	C15	1.719146
F3	C23	1.335054
O4	C14	1.345775
O4	C16	1.427091
O5	C14	1.206541
O6	C21	1.362358
O6	C24	1.376078
N7	C18	1.149897
C8	C10	1.525187
C8	C11	1.509642
C8	C9	1.487232
C8	C12	1.508798
C9	C13	1.479200
C9	H30	1.087734
C9	C10	1.514171
C10	C14	1.468099
C10	H31	1.083749
C11	H32	1.090552
C11	H34	1.091731
C11	H33	1.091116
C12	H35	1.087401
C12	H37	1.091560
C12	H36	1.091467
C13	C15	1.324807
C13	H38	1.083934
C16	C18	1.462954
C16	H39	1.094342
C16	C17	1.505876
C17	C20	1.390965
C17	C19	1.386313
C19	H40	1.082920
C19	C21	1.385387
C20	H41	1.082785
C20	C22	1.384569
C21	C23	1.386367
C22	H42	1.081898
C22	C23	1.380301
C24	C26	1.389329
C24	C25	1.387152
C25	H43	1.082660
C25	C27	1.387325
C26	H44	1.082924
C26	C28	1.388231
C27	H45	1.082106
C27	C29	1.388522
C28	C29	1.388291
C28	H46	1.082592
C29	H47	1.081666

Solvation input


CPCM Dielectric	-0.03658167Eh
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	-2149.92250994	Eh
Nuclear Repulsion	2996.23681532	Eh
Electronic Energy	-5146.15932526	Eh
One Electron Energy	-8905.66973243	Eh
Two Electron Energy	3759.51040717	Eh
Potential Energy	-4293.38873399	Eh
Kinetic Energy	2143.46622405	Eh
Virial Ratio	2.00301208
Dispersion correction	-0.026816336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.81030	6.68697	-2.12334
y	-27.57724	26.47734	-1.09991
z	-3.01499	2.26419	-0.75080
μ [Debye]			6.37078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92250994	Eh
Final Single Point Energy	-2149.94932627
CPCM Dielectric	-0.03658167	Eh
Nuclear Repulsion	2996.23681532	Eh
Dispersion correction	-0.026816336	Eh

Report data

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