Cyfluthrin_CONF113_octanol

Title:	Cyfluthrin_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455031
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_CONF113_octanol
Cl	-5.210268	2.858706	0.980174
Cl	-5.214375	5.425700	-0.336975
F	3.495485	-3.718512	-1.311112
O	1.073959	2.007293	-0.178308
O	-0.507473	0.734701	0.754007
O	3.261902	-3.308115	1.391571
N	4.178780	2.864787	0.517532
C	-2.027426	1.619906	-1.883072
C	-2.581865	2.328863	-0.680714
C	-1.087742	2.339841	-0.933542
C	-2.179026	2.233122	-3.254203
C	-2.090527	0.112839	-1.901759
C	-3.316880	3.594668	-0.796768
C	-0.197349	1.596918	-0.025482
C	-4.424881	3.907155	-0.136537
C	2.055960	1.342319	0.601115
C	2.394048	-0.031063	0.070358
C	3.236495	2.209157	0.542331
C	2.598974	-1.073186	0.963444
C	2.531700	-0.243824	-1.295083
C	2.973225	-2.323345	0.500217
C	2.887087	-1.497205	-1.767303
C	3.118581	-2.516207	-0.868098
C	2.571412	-4.492195	1.355360
C	3.213808	-5.591817	1.908515
C	1.286710	-4.603364	0.841809
C	2.563790	-6.815496	1.940847
C	0.652250	-5.838582	0.876030
C	1.282795	-6.947682	1.420334
H	-2.900616	1.671530	0.120324
H	-0.665981	3.260581	-1.320645
H	-2.023840	3.311191	-3.263903
H	-1.455004	1.795115	-3.943358
H	-3.176017	2.034258	-3.651859
H	-1.240343	-0.304397	-2.445132
H	-2.109541	-0.333259	-0.909609
H	-2.998281	-0.205202	-2.417728
H	-2.926585	4.346448	-1.472622
H	1.751755	1.277462	1.651254
H	2.484556	-0.919407	2.029930
H	2.372863	0.559496	-2.002639
H	3.004764	-1.679565	-2.827571
H	4.214672	-5.487222	2.308649
H	0.770989	-3.746616	0.425584
H	3.067715	-7.672240	2.369606
H	-0.348758	-5.926476	0.473575
H	0.780750	-7.905982	1.440741

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	1.721372
Cl2	C15	1.723211
F3	C23	1.335610
O4	C16	1.419161
O4	C14	1.344614
O5	C14	1.202995
O6	C21	1.359271
O6	C24	1.371179
N7	C18	1.148202
C8	C12	1.508503
C8	C10	1.517537
C8	C11	1.509641
C8	C9	1.501895
C9	C10	1.515403
C9	C13	1.468325
C9	H30	1.084136
C10	H31	1.084202
C10	C14	1.472857
C11	H33	1.091326
C11	H32	1.089224
C11	H34	1.091636
C12	H35	1.091858
C12	H37	1.091509
C12	H36	1.087992
C13	C15	1.327109
C13	H38	1.083643
C16	H39	1.095235
C16	C18	1.465785
C16	C17	1.510690
C17	C20	1.388756
C17	C19	1.387666
C19	H40	1.083574
C19	C21	1.384753
C20	C22	1.385733
C20	H41	1.082214
C21	C23	1.389464
C22	H42	1.082253
C22	C23	1.378595
C24	C26	1.388003
C24	C25	1.388460
C25	H43	1.082948
C25	C27	1.385987
C26	H44	1.083157
C26	C28	1.389055
C27	H45	1.082490
C27	C29	1.389012
C28	H46	1.082457
C28	C29	1.387068
C29	H47	1.082037

Solvation input


CPCM Dielectric	-0.03339911Eh
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	-2149.93935440	Eh
Nuclear Repulsion	2856.55650381	Eh
Electronic Energy	-5006.49585821	Eh
One Electron Energy	-8626.07935524	Eh
Two Electron Energy	3619.58349703	Eh
Potential Energy	-4293.39800813	Eh
Kinetic Energy	2143.45865373	Eh
Virial Ratio	2.00302348
Dispersion correction	-0.023673551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.49480	-10.50974	-1.01493
y	-22.28681	21.70298	-0.58383
z	-11.99985	10.50150	-1.49835
μ [Debye]			4.83343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9393544	Eh
Final Single Point Energy	-2149.96302795
CPCM Dielectric	-0.03339911	Eh
Nuclear Repulsion	2856.55650381	Eh
Dispersion correction	-0.023673551	Eh

Report data

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