Cyfluthrin_beta_CONF6_water

Title:	Cyfluthrin_beta_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455663
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_beta_CONF6_water
Cl	-3.990038	-0.101137	1.955706
Cl	-5.147052	-0.829252	-0.584752
F	4.381085	-3.127949	0.683840
O	1.467400	2.109126	-1.208405
O	1.031795	1.716829	0.948563
O	2.202791	-2.844028	-0.856680
N	3.626029	3.882159	0.708922
C	-1.749307	2.940499	0.079803
C	-1.876700	1.455538	0.256153
C	-0.769696	2.007070	-0.613312
C	-1.321387	3.761852	1.269747
C	-2.715296	3.663367	-0.825627
C	-2.962605	0.707935	-0.397648
C	0.627810	1.913909	-0.169121
C	-3.901604	0.024603	0.241543
C	2.857862	2.016709	-0.958758
C	3.303225	0.632596	-0.529172
C	3.274379	3.047824	0.000061
C	2.564112	-0.469031	-0.933097
C	4.449278	0.451167	0.232994
C	2.924627	-1.738638	-0.514738
C	4.835444	-0.821824	0.621890
C	4.056276	-1.901557	0.266687
C	0.845361	-2.822567	-0.625350
C	0.048198	-3.533930	-1.508405
C	0.289675	-2.154585	0.458777
C	-1.323515	-3.578236	-1.301494
C	-1.083234	-2.205751	0.648396
C	-1.896292	-2.912766	-0.227215
H	-1.564604	1.083879	1.226490
H	-0.908185	1.917418	-1.684853
H	-0.728083	4.622167	0.955667
H	-2.207466	4.142739	1.779523
H	-0.745991	3.198102	1.999925
H	-2.290671	4.616590	-1.143615
H	-2.963162	3.096752	-1.722274
H	-3.644803	3.874588	-0.294280
H	-3.012919	0.722479	-1.480019
H	3.324854	2.273929	-1.913506
H	1.685136	-0.360064	-1.555675
H	5.053122	1.293334	0.544205
H	5.720447	-0.968896	1.225743
H	0.495858	-4.046910	-2.349698
H	0.907289	-1.602326	1.155483
H	-1.945440	-4.131044	-1.993057
H	-1.513781	-1.691036	1.496848
H	-2.966265	-2.946995	-0.072615

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	1.721042
Cl2	C15	1.721329
F3	C23	1.335498
O4	C14	1.350234
O4	C16	1.415715
O5	C14	1.204683
O6	C24	1.377168
O6	C21	1.363766
N7	C18	1.149894
C8	C11	1.507880
C8	C9	1.500812
C8	C10	1.520308
C8	C12	1.508468
C9	H30	1.084937
C9	C10	1.511825
C9	C13	1.471583
C10	H31	1.084166
C10	C14	1.469356
C11	H32	1.091237
C11	H34	1.087223
C11	H33	1.090909
C12	H37	1.091296
C12	H35	1.090897
C12	H36	1.089250
C13	H38	1.083637
C13	C15	1.325604
C16	H39	1.093521
C16	C17	1.516134
C16	C18	1.468339
C17	C19	1.386732
C17	C20	1.388255
C19	H40	1.082625
C19	C21	1.384521
C20	H41	1.082001
C20	C22	1.385955
C21	C23	1.384846
C22	C23	1.378077
C22	H42	1.081434
C24	C25	1.386107
C24	C26	1.389359
C25	H43	1.082276
C25	C27	1.387938
C26	H44	1.082514
C26	C28	1.386886
C27	C29	1.387443
C27	H45	1.081964
C28	C29	1.388390
C28	H46	1.081745
C29	H47	1.081626

Solvation input


CPCM Dielectric	-0.03943434Eh
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	-2149.92342434	Eh
Nuclear Repulsion	3099.41403860	Eh
Electronic Energy	-5249.33746294	Eh
One Electron Energy	-9112.17242006	Eh
Two Electron Energy	3862.83495712	Eh
Potential Energy	-4293.39819128	Eh
Kinetic Energy	2143.47476694	Eh
Virial Ratio	2.00300851
Dispersion correction	-0.029651552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.32501	-2.14790	-0.82289
y	18.38395	-17.72650	0.65746
z	-5.93503	3.64850	-2.28652
μ [Debye]			6.39887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92342434	Eh
Final Single Point Energy	-2149.95307589
CPCM Dielectric	-0.03943434	Eh
Nuclear Repulsion	3099.4140386	Eh
Dispersion correction	-0.029651552	Eh

Report data

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