Cyfluthrin_CONF135_octanol

Title:	Cyfluthrin_CONF135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455046
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_CONF135_octanol
Cl	-5.028709	3.770752	1.019692
Cl	-4.698843	6.211571	-0.483576
F	1.409045	-4.294220	-1.393837
O	1.039807	1.831073	-0.194783
O	-0.704707	0.962669	0.896861
O	1.407594	-3.847775	1.294189
N	4.322268	1.865945	0.167173
C	-2.109423	1.903484	-1.777047
C	-2.530232	2.760542	-0.616614
C	-1.058166	2.533734	-0.879601
C	-2.189219	2.440766	-3.185246
C	-2.397409	0.424379	-1.696250
C	-3.078444	4.108241	-0.814655
C	-0.276242	1.698274	0.046735
C	-4.125475	4.615919	-0.177348
C	1.900235	0.946764	0.510486
C	1.796726	-0.468226	-0.008049
C	3.250055	1.478808	0.305453
C	1.688787	-1.522645	0.887645
C	1.800790	-0.709800	-1.376149
C	1.570662	-2.819569	0.418595
C	1.671791	-2.004760	-1.852533
C	1.549267	-3.041510	-0.952417
C	2.354460	-4.838150	1.342588
C	1.945849	-6.053461	1.875665
C	3.663813	-4.652207	0.919988
C	2.857009	-7.093285	1.975705
C	4.561866	-5.707002	1.020729
C	4.166867	-6.929675	1.542842
H	-2.930874	2.208332	0.225966
H	-0.506404	3.352665	-1.327822
H	-1.547216	1.855295	-3.845617
H	-3.209921	2.365037	-3.564856
H	-1.876425	3.480754	-3.270745
H	-1.624597	-0.151875	-2.209358
H	-2.476002	0.053106	-0.676793
H	-3.347062	0.213185	-2.191236
H	-2.594482	4.750871	-1.540514
H	1.701981	0.972268	1.587148
H	1.685079	-1.344081	1.956274
H	1.895661	0.104003	-2.083673
H	1.660306	-2.208799	-2.915175
H	0.922417	-6.181491	2.205802
H	3.997551	-3.702681	0.520265
H	2.535477	-8.040958	2.388124
H	5.581307	-5.562747	0.686520
H	4.872431	-7.746891	1.614083

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	1.721349
Cl2	C15	1.722972
F3	C23	1.335588
O4	C14	1.344601
O4	C16	1.421177
O5	C14	1.203084
O6	C21	1.360317
O6	C24	1.371036
N7	C18	1.148319
C8	C12	1.509045
C8	C10	1.519133
C8	C11	1.509326
C8	C9	1.502742
C9	H30	1.084154
C9	C10	1.512476
C9	C13	1.468349
C10	H31	1.084431
C10	C14	1.472242
C11	H34	1.089369
C11	H33	1.091637
C11	H32	1.091345
C12	H36	1.087802
C12	H37	1.091538
C12	H35	1.092056
C13	C15	1.326714
C13	H38	1.083542
C16	H39	1.095060
C16	C18	1.465307
C16	C17	1.510559
C17	C20	1.389270
C17	C19	1.387702
C19	C21	1.384187
C19	H40	1.083451
C20	H41	1.082528
C20	C22	1.385822
C21	C23	1.389025
C22	H42	1.082115
C22	C23	1.378431
C24	C25	1.388566
C24	C26	1.388370
C25	C27	1.386165
C25	H43	1.082957
C26	H44	1.082940
C26	C28	1.388971
C27	C29	1.389196
C27	H45	1.082385
C28	H46	1.082481
C28	C29	1.386923
C29	H47	1.082006

Solvation input


CPCM Dielectric	-0.03328285Eh
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	-2149.93881973	Eh
Nuclear Repulsion	2853.06446954	Eh
Electronic Energy	-5003.00328927	Eh
One Electron Energy	-8619.20790530	Eh
Two Electron Energy	3616.20461603	Eh
Potential Energy	-4293.40473689	Eh
Kinetic Energy	2143.46591716	Eh
Virial Ratio	2.00301983
Dispersion correction	-0.024189351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.87728	-17.13297	-0.25570
y	-23.75338	23.40386	-0.34952
z	-10.59035	9.22736	-1.36299
μ [Debye]			3.63510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93881973	Eh
Final Single Point Energy	-2149.96300908
CPCM Dielectric	-0.03328285	Eh
Nuclear Repulsion	2853.06446954	Eh
Dispersion correction	-0.024189351	Eh

Report data

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