Cyfluthrin_beta_CONF77_water

Title:	Cyfluthrin_beta_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455676
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_CONF77_water
Cl	-2.985211	5.724539	-0.892200
Cl	-4.832766	5.698667	1.322505
F	2.714245	-3.216424	-2.601944
O	0.619093	1.046550	1.478026
O	0.559612	2.140878	-0.470394
O	0.894220	-3.609367	-0.590609
N	2.915854	-0.021884	3.581643
C	-2.487078	1.297621	-0.190435
C	-2.315114	2.776843	0.000679
C	-1.453734	1.816620	0.794288
C	-2.057866	0.710006	-1.511968
C	-3.671847	0.583827	0.413130
C	-3.304517	3.585274	0.722191
C	-0.015405	1.718697	0.500886
C	-3.655647	4.827308	0.415136
C	1.996751	0.765419	1.265296
C	2.207458	-0.312485	0.229899
C	2.497594	0.329763	2.569746
C	1.491742	-1.502004	0.319856
C	3.106606	-0.114453	-0.805437
C	1.661521	-2.482721	-0.638631
C	3.295028	-1.102136	-1.762216
C	2.564172	-2.265361	-1.675568
C	1.506160	-4.841023	-0.539696
C	0.769814	-5.912726	-1.024389
C	2.771660	-5.029559	-0.003050
C	1.313543	-7.186928	-0.978779
C	3.304743	-6.311445	0.027951
C	2.584887	-7.392858	-0.458966
H	-1.804809	3.277421	-0.814191
H	-1.712823	1.677224	1.837559
H	-2.917158	0.665098	-2.182877
H	-1.286030	1.289903	-2.012955
H	-1.688814	-0.308791	-1.380442
H	-3.465441	-0.485133	0.483206
H	-3.919720	0.933246	1.414110
H	-4.553798	0.710272	-0.217006
H	-3.793345	3.140851	1.580829
H	2.550459	1.668800	0.988823
H	0.790124	-1.675378	1.127336
H	3.662629	0.810913	-0.876116
H	3.989186	-0.960491	-2.579913
H	-0.217679	-5.747943	-1.435955
H	3.343642	-4.200401	0.394168
H	0.740167	-8.021134	-1.360745
H	4.293079	-6.459631	0.442468
H	3.009168	-8.387244	-0.431921

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	1.721521
Cl2	C15	1.722845
F3	C23	1.336119
O4	C14	1.345055
O4	C16	1.422051
O5	C14	1.205100
O6	C24	1.376241
O6	C21	1.363960
N7	C18	1.150014
C8	C9	1.501397
C8	C10	1.518828
C8	C12	1.509129
C8	C11	1.508630
C9	H30	1.083975
C9	C13	1.467330
C9	C10	1.514536
C10	C14	1.471212
C10	H31	1.083962
C11	H34	1.091534
C11	H32	1.091109
C11	H33	1.087658
C12	H35	1.090958
C12	H36	1.088805
C12	H37	1.091282
C13	H38	1.083385
C13	C15	1.326734
C16	C18	1.463636
C16	H39	1.095047
C16	C17	1.509411
C17	C19	1.391150
C17	C20	1.385498
C19	H40	1.083674
C19	C21	1.381784
C20	C22	1.387965
C20	H41	1.081878
C21	C23	1.391856
C22	C23	1.376499
C22	H42	1.081918
C24	C25	1.387689
C24	C26	1.387453
C25	C27	1.386114
C25	H43	1.082443
C26	C28	1.388658
C26	H44	1.082797
C27	C29	1.388859
C27	H45	1.081923
C28	C29	1.387348
C28	H46	1.081939
C29	H47	1.081457

Solvation input


CPCM Dielectric	-0.03840885Eh
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	-2149.92557647	Eh
Nuclear Repulsion	2872.59597759	Eh
Electronic Energy	-5022.52155406	Eh
One Electron Energy	-8658.45130779	Eh
Two Electron Energy	3635.92975373	Eh
Potential Energy	-4293.37735613	Eh
Kinetic Energy	2143.45177966	Eh
Virial Ratio	2.00302027
Dispersion correction	-0.024020897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.50896	-5.89497	-0.38601
y	-33.12101	32.41010	-0.71092
z	-2.53522	1.90689	-0.62833
μ [Debye]			2.60358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92557647	Eh
Final Single Point Energy	-2149.94959737
CPCM Dielectric	-0.03840885	Eh
Nuclear Repulsion	2872.59597759	Eh
Dispersion correction	-0.024020897	Eh

Report data

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