Cyfluthrin_CONF362_octanol

Title:	Cyfluthrin_CONF362_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455138
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_CONF362_octanol
Cl	-2.916861	1.912731	-2.347292
Cl	-5.678019	2.441028	-1.681879
F	3.536715	-3.287541	2.373799
O	0.489807	1.510800	0.018419
O	0.613241	3.486341	-1.014362
O	0.988145	-3.299238	1.362643
N	1.409251	0.588300	-3.089588
C	-1.644389	4.193716	1.131456
C	-2.208042	4.011606	-0.234456
C	-1.299264	2.944310	0.330601
C	-2.531813	3.953883	2.327714
C	-0.611387	5.269035	1.352610
C	-3.631748	3.688983	-0.474361
C	0.013122	2.728774	-0.295596
C	-4.024310	2.803619	-1.378938
C	1.733089	1.127674	-0.548364
C	2.229213	-0.084703	0.195824
C	1.545214	0.835276	-1.976106
C	1.398512	-1.186690	0.378236
C	3.514693	-0.088223	0.713597
C	1.842136	-2.273159	1.108406
C	3.973107	-1.181743	1.435306
C	3.129079	-2.248551	1.640667
C	1.358581	-4.586488	1.065742
C	0.812112	-5.583853	1.860800
C	2.198239	-4.899208	0.006151
C	1.117575	-6.909329	1.594285
C	2.499784	-6.231489	-0.243100
C	1.967015	-7.240237	0.546764
H	-1.752373	4.625474	-1.007842
H	-1.777683	2.037809	0.683528
H	-1.932708	3.697323	3.202935
H	-3.099323	4.854999	2.569169
H	-3.244218	3.143775	2.167923
H	0.075803	4.988932	2.152954
H	-0.023430	5.488118	0.463432
H	-1.105733	6.195406	1.651838
H	-4.392564	4.214591	0.091264
H	2.470531	1.932420	-0.471553
H	0.394758	-1.208355	-0.029527
H	4.165440	0.764215	0.568814
H	4.969574	-1.192147	1.857331
H	0.156618	-5.321177	2.681579
H	2.612562	-4.124988	-0.628034
H	0.693941	-7.686338	2.217369
H	3.156776	-6.477322	-1.067357
H	2.209832	-8.275395	0.347030

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	1.719836
Cl2	C15	1.719883
F3	C23	1.335346
O4	C14	1.345100
O4	C16	1.419077
O5	C14	1.204440
O6	C21	1.358961
O6	C24	1.372001
N7	C18	1.148619
C8	C12	1.507419
C8	C9	1.488820
C8	C11	1.508666
C8	C10	1.523645
C9	C13	1.479385
C9	H30	1.087471
C9	C10	1.511386
C10	H31	1.084060
C10	C14	1.470012
C11	H32	1.091220
C11	H33	1.091961
C11	H34	1.090564
C12	H37	1.091824
C12	H35	1.091439
C12	H36	1.088268
C13	H38	1.083991
C13	C15	1.325230
C16	H39	1.094229
C16	C17	1.506590
C16	C18	1.469436
C17	C19	1.392018
C17	C20	1.385843
C19	C21	1.382160
C19	H40	1.083634
C20	C22	1.388090
C20	H41	1.082166
C21	C23	1.392885
C22	H42	1.082201
C22	C23	1.375731
C24	C25	1.387618
C24	C26	1.387643
C25	C27	1.386082
C25	H43	1.082751
C26	C28	1.388535
C26	H44	1.083176
C27	H45	1.082332
C27	C29	1.388650
C28	C29	1.387552
C28	H46	1.082346
C29	H47	1.081853

Solvation input


CPCM Dielectric	-0.03331165Eh
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	-2149.93740195	Eh
Nuclear Repulsion	2888.51258118	Eh
Electronic Energy	-5038.44998314	Eh
One Electron Energy	-8690.90707463	Eh
Two Electron Energy	3652.45709149	Eh
Potential Energy	-4293.41734003	Eh
Kinetic Energy	2143.47993808	Eh
Virial Ratio	2.00301261
Dispersion correction	-0.023885627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.26844	-11.85617	0.41228
y	4.30976	-3.54953	0.76023
z	19.29295	-16.65017	2.64278
μ [Debye]			7.06793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93740195	Eh
Final Single Point Energy	-2149.96128758
CPCM Dielectric	-0.03331165	Eh
Nuclear Repulsion	2888.51258118	Eh
Dispersion correction	-0.023885627	Eh

Report data

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