Cyfluthrin_CONF218_octanol

Title:	Cyfluthrin_CONF218_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455087
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_CONF218_octanol
Cl	-2.279250	3.916036	-1.844557
Cl	-5.113264	4.155202	-1.341521
F	4.590261	-2.312071	2.348977
O	0.459027	0.721014	-1.218724
O	0.783744	2.153839	0.464008
O	2.595194	-3.446539	1.042769
N	2.152033	-0.288792	-3.863514
C	-2.009243	0.982806	1.371595
C	-2.155218	2.356511	0.813370
C	-1.413436	1.316538	0.008606
C	-3.197352	0.053539	1.333831
C	-1.117434	0.768311	2.568310
C	-3.455354	2.864306	0.322923
C	0.036436	1.466627	-0.183519
C	-3.596799	3.547588	-0.803276
C	1.859165	0.722788	-1.471883
C	2.618436	-0.094276	-0.455361
C	2.003654	0.149455	-2.812514
C	2.226977	-1.406296	-0.210014
C	3.677637	0.466603	0.238843
C	2.886931	-2.155880	0.748562
C	4.359549	-0.287723	1.183116
C	3.953174	-1.578627	1.432135
C	1.305277	-3.901264	0.916588
C	0.229715	-3.200217	1.446406
C	1.120968	-5.121259	0.285664
C	-1.045820	-3.730827	1.325474
C	-0.160067	-5.646367	0.184271
C	-1.247423	-4.951523	0.694359
H	-1.521814	3.114180	1.268872
H	-1.940000	0.882958	-0.834009
H	-2.869119	-0.987479	1.347483
H	-3.832991	0.210523	2.207759
H	-3.812526	0.192092	0.444089
H	-0.648112	-0.216984	2.534893
H	-0.329242	1.512450	2.659327
H	-1.714202	0.814065	3.480976
H	-4.339131	2.695357	0.927838
H	2.254207	1.743338	-1.508809
H	1.405730	-1.845154	-0.764683
H	3.976299	1.489596	0.052209
H	5.189379	0.131188	1.737204
H	0.378105	-2.252411	1.949339
H	1.971413	-5.656622	-0.117610
H	-1.886668	-3.185082	1.734383
H	-0.305524	-6.600358	-0.305853
H	-2.245417	-5.359919	0.605056

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	1.719289
Cl2	C15	1.720049
F3	C23	1.335822
O4	C14	1.343939
O4	C16	1.422842
O5	C14	1.204168
O6	C24	1.373529
O6	C21	1.355533
N7	C18	1.148337
C8	C9	1.489963
C8	C10	1.524501
C8	C11	1.508829
C8	C12	1.507799
C9	C13	1.479442
C9	H30	1.087541
C9	C10	1.509778
C10	H31	1.084095
C10	C14	1.470227
C11	H33	1.091985
C11	H32	1.091623
C11	H34	1.090540
C12	H37	1.091414
C12	H35	1.091873
C12	H36	1.087784
C13	H38	1.084218
C13	C15	1.324842
C16	C18	1.465223
C16	H39	1.094963
C16	C17	1.509107
C17	C20	1.385067
C17	C19	1.390982
C19	C21	1.384299
C19	H40	1.083836
C20	H41	1.081918
C20	C22	1.387683
C21	C23	1.391893
C22	H42	1.082182
C22	C23	1.376076
C24	C25	1.388887
C24	C26	1.385793
C25	H43	1.083189
C25	C27	1.386781
C26	C28	1.388189
C26	H44	1.082820
C27	C29	1.388902
C27	H45	1.082622
C28	C29	1.387567
C28	H46	1.082348
C29	H47	1.082014

Solvation input


CPCM Dielectric	-0.03272441Eh
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	-2149.93637251	Eh
Nuclear Repulsion	3001.91952565	Eh
Electronic Energy	-5151.85589816	Eh
One Electron Energy	-8916.75586296	Eh
Two Electron Energy	3764.89996480	Eh
Potential Energy	-4293.42087422	Eh
Kinetic Energy	2143.48450172	Eh
Virial Ratio	2.00300999
Dispersion correction	-0.026799728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.55769	2.12286	-1.43484
y	-21.40670	21.40375	-0.00295
z	18.20767	-16.47776	1.72990
μ [Debye]			5.71273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93637251	Eh
Final Single Point Energy	-2149.96317224
CPCM Dielectric	-0.03272441	Eh
Nuclear Repulsion	3001.91952565	Eh
Dispersion correction	-0.026799728	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License