Cyfluthrin_beta_CONF361_water

Title:	Cyfluthrin_beta_CONF361_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455644
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_CONF361_water
Cl	-4.135243	2.270034	-1.756275
Cl	-5.412469	3.995411	0.170636
F	4.676717	-2.948806	1.572313
O	0.612366	1.357315	-0.467263
O	1.521941	2.426397	1.264878
O	2.677494	-3.590877	-0.025766
N	3.202729	3.359919	-1.467868
C	-1.620154	0.730467	1.606303
C	-2.065544	1.697930	0.547349
C	-0.794828	1.972701	1.328840
C	-1.137578	-0.628304	1.161462
C	-2.321061	0.691284	2.942460
C	-3.200757	2.605581	0.752523
C	0.550740	1.946285	0.732928
C	-4.117169	2.908397	-0.157691
C	1.891286	1.136594	-1.053844
C	2.692986	0.079385	-0.333133
C	2.623373	2.393130	-1.237654
C	2.297951	-1.243159	-0.523158
C	3.767482	0.374099	0.491340
C	2.963616	-2.271030	0.122701
C	4.446581	-0.653008	1.132707
C	4.035389	-1.952656	0.952090
C	1.432122	-3.944055	-0.508200
C	0.295549	-3.690668	0.245080
C	1.357017	-4.586310	-1.732277
C	-0.940291	-4.081094	-0.248774
C	0.114517	-4.984455	-2.209183
C	-1.034732	-4.726667	-1.475324
H	-1.925334	1.348385	-0.468364
H	-0.866602	2.733404	2.098274
H	-1.955638	-1.346173	1.241452
H	-0.790150	-0.649583	0.131390
H	-0.328301	-0.979605	1.803778
H	-3.237028	0.102238	2.872142
H	-1.678775	0.217448	3.686375
H	-2.583592	1.678544	3.319304
H	-3.300553	3.080498	1.721295
H	1.656797	0.778760	-2.058894
H	1.473542	-1.465890	-1.189664
H	4.097871	1.392353	0.643012
H	5.286580	-0.440226	1.780409
H	0.373850	-3.195184	1.204574
H	2.256512	-4.776689	-2.303448
H	-1.831721	-3.880989	0.331011
H	0.048335	-5.490717	-3.162996
H	-2.000855	-5.031064	-1.854969

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	1.721425
Cl2	C15	1.722556
F3	C23	1.337271
O4	C16	1.424230
O4	C14	1.338335
O5	C14	1.206942
O6	C21	1.358641
O6	C24	1.381459
N7	C18	1.150362
C8	C12	1.509345
C8	C10	1.517002
C8	C9	1.501912
C8	C11	1.508980
C9	C13	1.467868
C9	H30	1.083288
C9	C10	1.516887
C10	H31	1.084366
C10	C14	1.471857
C11	H34	1.091289
C11	H32	1.091310
C11	H33	1.087294
C12	H37	1.088860
C12	H36	1.091083
C12	H35	1.091291
C13	H38	1.083524
C13	C15	1.326649
C16	C17	1.509913
C16	C18	1.465817
C16	H39	1.092317
C17	C20	1.386057
C17	C19	1.393300
C19	H40	1.083277
C19	C21	1.384472
C20	C22	1.388336
C20	H41	1.081204
C21	C23	1.392101
C22	H42	1.081847
C22	C23	1.375059
C24	C26	1.384376
C24	C25	1.386879
C25	H43	1.082711
C25	C27	1.386948
C26	C28	1.389160
C26	H44	1.082392
C27	H45	1.082054
C27	C29	1.389283
C28	H46	1.081869
C28	C29	1.387724
C29	H47	1.081749

Solvation input


CPCM Dielectric	-0.04288858Eh
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	-2149.92222892	Eh
Nuclear Repulsion	2983.78281969	Eh
Electronic Energy	-5133.70504860	Eh
One Electron Energy	-8879.92061686	Eh
Two Electron Energy	3746.21556826	Eh
Potential Energy	-4293.38033825	Eh
Kinetic Energy	2143.45810934	Eh
Virial Ratio	2.00301574
Dispersion correction	-0.027012604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.53799	-5.48000	-1.94201
y	-20.75916	18.55956	-2.19960
z	9.68648	-9.52797	0.15850
μ [Debye]			7.46907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92222892	Eh
Final Single Point Energy	-2149.94924152
CPCM Dielectric	-0.04288858	Eh
Nuclear Repulsion	2983.78281969	Eh
Dispersion correction	-0.027012604	Eh

Report data

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