Cyfluthrin_CONF121_octanol

Title:	Cyfluthrin_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455035
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_CONF121_octanol
Cl	-3.763097	5.065568	-2.043313
Cl	-6.076092	3.528717	-1.264756
F	4.871247	-2.130376	2.569974
O	0.232291	0.457582	-0.628896
O	0.566928	2.638326	-1.031409
O	2.692769	-3.464664	1.911454
N	0.885082	-1.571853	-3.175097
C	-1.548966	2.948798	1.267627
C	-2.194538	3.172343	-0.068384
C	-1.374347	1.916201	0.169238
C	-2.388931	2.517262	2.446077
C	-0.407595	3.852996	1.664250
C	-3.640216	3.029168	-0.276062
C	-0.102896	1.758681	-0.556839
C	-4.381095	3.776639	-1.084683
C	1.461476	0.104925	-1.255137
C	2.394659	-0.508749	-0.245365
C	1.131070	-0.834748	-2.329367
C	2.076694	-1.730986	0.338467
C	3.544657	0.169584	0.127571
C	2.924594	-2.288810	1.279297
C	4.386895	-0.372222	1.089008
C	4.070887	-1.589790	1.647366
C	2.068742	-4.491659	1.247590
C	1.142880	-5.231759	1.966473
C	2.381359	-4.821315	-0.065059
C	0.517026	-6.311750	1.359924
C	1.736462	-5.894451	-0.662341
C	0.803253	-6.642346	0.043052
H	-1.703598	3.916139	-0.685364
H	-1.927940	0.995755	0.315354
H	-3.140437	1.771489	2.190356
H	-1.753980	2.084506	3.221136
H	-2.903397	3.376135	2.881312
H	0.321871	3.312809	2.270813
H	0.114134	4.291462	0.817006
H	-0.791311	4.675665	2.270080
H	-4.154975	2.243414	0.263877
H	1.934496	0.975948	-1.716198
H	1.171237	-2.255053	0.054737
H	3.790403	1.121476	-0.324701
H	5.287936	0.143956	1.393837
H	0.917877	-4.965861	2.991716
H	3.116164	-4.254646	-0.623301
H	-0.204790	-6.890233	1.921729
H	1.972723	-6.147662	-1.687774
H	0.305356	-7.478257	-0.430188

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	1.721113
Cl2	C15	1.722471
F3	C23	1.335670
O4	C14	1.345511
O4	C16	1.423882
O5	C14	1.203186
O6	C24	1.372896
O6	C21	1.354990
N7	C18	1.148518
C8	C9	1.500554
C8	C12	1.509176
C8	C11	1.510135
C8	C10	1.517632
C9	H30	1.083937
C9	C13	1.467520
C9	C10	1.518904
C10	H31	1.083991
C10	C14	1.472613
C11	H33	1.091401
C11	H32	1.089189
C11	H34	1.091681
C12	H36	1.087325
C12	H35	1.091715
C12	H37	1.091353
C13	C15	1.327209
C13	H38	1.083476
C16	C17	1.505678
C16	H39	1.093163
C16	C18	1.464965
C17	C20	1.386258
C17	C19	1.391339
C19	H40	1.083975
C19	C21	1.383930
C20	C22	1.388265
C20	H41	1.082146
C21	C23	1.392154
C22	C23	1.376262
C22	H42	1.082236
C24	C25	1.386276
C24	C26	1.389046
C25	H43	1.082798
C25	C27	1.387795
C26	H44	1.082906
C26	C28	1.387177
C27	H45	1.082260
C27	C29	1.387578
C28	H46	1.082334
C28	C29	1.388454
C29	H47	1.081945

Solvation input


CPCM Dielectric	-0.03145616Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.93891317	Eh
Nuclear Repulsion	2843.08158595	Eh
Electronic Energy	-4993.02049912	Eh
One Electron Energy	-8599.23234216	Eh
Two Electron Energy	3606.21184304	Eh
Potential Energy	-4293.40422784	Eh
Kinetic Energy	2143.46531467	Eh
Virial Ratio	2.00302016
Dispersion correction	-0.022849125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.27067	-11.15258	0.11808
y	-13.18409	13.35570	0.17160
z	16.12241	-14.37029	1.75211
μ [Debye]			4.48488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93891317	Eh
Final Single Point Energy	-2149.96176229
CPCM Dielectric	-0.03145616	Eh
Nuclear Repulsion	2843.08158595	Eh
Dispersion correction	-0.022849125	Eh

Report data

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