Cyfluthrin_CONF377_octanol

Title:	Cyfluthrin_CONF377_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455143
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_CONF377_octanol
Cl	-2.454017	2.023289	-2.686050
Cl	-5.325732	2.256833	-2.473474
F	3.990458	-3.664674	1.214127
O	0.543136	1.463301	0.205058
O	0.614791	3.608455	-0.398420
O	1.603353	-3.533231	-0.149361
N	2.158294	1.531202	-2.772144
C	-2.042400	3.760128	1.307089
C	-2.326026	3.748135	-0.153017
C	-1.430326	2.674141	0.428139
C	-3.110479	3.279197	2.258607
C	-1.185010	4.861863	1.877204
C	-3.646958	3.376444	-0.705294
C	-0.013450	2.677478	0.038013
C	-3.790833	2.654856	-1.807585
C	1.904885	1.335141	-0.173562
C	2.417697	-0.013616	0.259051
C	2.026269	1.463387	-1.632884
C	1.726170	-1.174672	-0.073364
C	3.617439	-0.089904	0.948767
C	2.247493	-2.410983	0.262398
C	4.148391	-1.326169	1.288508
C	3.469730	-2.467722	0.929373
C	1.355860	-4.551118	0.737453
C	1.088835	-4.324577	2.080088
C	1.342268	-5.835908	0.214032
C	0.823922	-5.409217	2.905473
C	1.065211	-6.907305	1.049240
C	0.812396	-6.701040	2.398935
H	-1.798136	4.499088	-0.736022
H	-1.863520	1.688175	0.551461
H	-3.798319	4.091710	2.501098
H	-3.697631	2.455141	1.851914
H	-2.663639	2.935769	3.192884
H	-0.636090	4.511806	2.753164
H	-0.466546	5.262237	1.165565
H	-1.820317	5.689700	2.197355
H	-4.541546	3.738613	-0.211635
H	2.515144	2.121309	0.280674
H	0.788900	-1.133936	-0.615833
H	4.153608	0.811615	1.215148
H	5.091290	-1.401998	1.814007
H	1.081009	-3.321190	2.488114
H	1.550663	-5.992467	-0.836930
H	0.622136	-5.235851	3.954670
H	1.058588	-7.909888	0.641548
H	0.607144	-7.540231	3.050155

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	1.719783
Cl2	C15	1.719810
F3	C23	1.336015
O4	C14	1.346075
O4	C16	1.419203
O5	C14	1.204939
O6	C24	1.372511
O6	C21	1.357904
N7	C18	1.148888
C8	C11	1.509130
C8	C12	1.507968
C8	C9	1.487446
C8	C10	1.525305
C9	H30	1.087425
C9	C13	1.479198
C9	C10	1.514425
C10	H31	1.083972
C10	C14	1.469608
C11	H32	1.091835
C11	H34	1.091092
C11	H33	1.090511
C12	H36	1.087621
C12	H37	1.091525
C12	H35	1.091402
C13	H38	1.084045
C13	C15	1.325306
C16	C18	1.469967
C16	C17	1.506411
C16	H39	1.093987
C17	C19	1.391675
C17	C20	1.385969
C19	H40	1.083701
C19	C21	1.383105
C20	C22	1.387691
C20	H41	1.082207
C21	C23	1.393534
C22	C23	1.375755
C22	H42	1.082108
C24	C26	1.387386
C24	C25	1.387549
C25	H43	1.083204
C25	C27	1.388482
C26	C28	1.386443
C26	H44	1.082802
C27	C29	1.387631
C27	H45	1.082399
C28	C29	1.388574
C28	H46	1.082326
C29	H47	1.081877

Solvation input


CPCM Dielectric	-0.03388716Eh
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	-2149.93714506	Eh
Nuclear Repulsion	2892.99067429	Eh
Electronic Energy	-5042.92781935	Eh
One Electron Energy	-8699.81603740	Eh
Two Electron Energy	3656.88821806	Eh
Potential Energy	-4293.40875641	Eh
Kinetic Energy	2143.47161135	Eh
Virial Ratio	2.00301638
Dispersion correction	-0.023798933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.31792	-3.90301	-0.58508
y	2.72403	-2.53374	0.19029
z	29.63863	-26.18011	3.45853
μ [Debye]			8.92889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93714506	Eh
Final Single Point Energy	-2149.96094399
CPCM Dielectric	-0.03388716	Eh
Nuclear Repulsion	2892.99067429	Eh
Dispersion correction	-0.023798933	Eh

Report data

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