Cyfluthrin_CONF251_octanol

Title:	Cyfluthrin_CONF251_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455096
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_CONF251_octanol
Cl	-1.623952	5.128417	-1.180368
Cl	-4.457085	5.699747	-1.238054
F	2.860944	-2.967090	2.739960
O	0.411031	1.097904	-1.339902
O	0.560134	2.162709	0.618238
O	0.677779	-3.303570	1.137307
N	2.483204	-0.103503	-3.614867
C	-2.502994	1.223561	0.610240
C	-2.349527	2.705573	0.551510
C	-1.576690	1.856195	-0.423879
C	-3.754226	0.594279	0.049587
C	-1.931922	0.481863	1.792341
C	-3.429887	3.585518	0.054660
C	-0.115608	1.754264	-0.289911
C	-3.202777	4.659347	-0.687308
C	1.796778	0.800378	-1.261234
C	2.101948	-0.230399	-0.199070
C	2.158257	0.295083	-2.588044
C	1.276370	-1.340027	-0.053817
C	3.199634	-0.063461	0.629907
C	1.534482	-2.264785	0.940719
C	3.475333	-0.996782	1.618828
C	2.634238	-2.076043	1.771614
C	1.133152	-4.589273	0.995053
C	2.225103	-4.918926	0.204283
C	0.414820	-5.573271	1.661200
C	2.602206	-6.251494	0.097262
C	0.800160	-6.899009	1.537665
C	1.898153	-7.245519	0.760553
H	-1.747923	3.141308	1.345767
H	-1.941905	1.813301	-1.444039
H	-3.565113	-0.441194	-0.238312
H	-4.548872	0.588183	0.798496
H	-4.128985	1.116897	-0.831189
H	-1.641496	-0.533519	1.514883
H	-1.064633	0.972149	2.230977
H	-2.688512	0.404265	2.575626
H	-4.454797	3.364737	0.330474
H	2.388386	1.705260	-1.085842
H	0.417553	-1.493429	-0.696611
H	3.840671	0.801466	0.519161
H	4.322290	-0.873418	2.281111
H	2.780031	-4.160058	-0.333401
H	-0.436305	-5.299883	2.272376
H	3.455623	-6.508534	-0.516932
H	0.240821	-7.663964	2.060776
H	2.199818	-8.280767	0.671518

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	1.719251
Cl2	C15	1.720187
F3	C23	1.335311
O4	C14	1.345600
O4	C16	1.419509
O5	C14	1.203407
O6	C24	1.371362
O6	C21	1.360758
N7	C18	1.148402
C8	C9	1.491094
C8	C10	1.525669
C8	C11	1.508612
C8	C12	1.507847
C9	H30	1.087491
C9	C13	1.479304
C9	C10	1.506686
C10	C14	1.470747
C10	H31	1.084412
C11	H34	1.090569
C11	H32	1.091263
C11	H33	1.091954
C12	H36	1.088564
C12	H37	1.091781
C12	H35	1.091939
C13	H38	1.084093
C13	C15	1.324841
C16	C18	1.465065
C16	C17	1.511232
C16	H39	1.095251
C17	C19	1.390666
C17	C20	1.385635
C19	H40	1.083643
C19	C21	1.382353
C20	C22	1.387466
C20	H41	1.082262
C21	C23	1.391213
C22	C23	1.376804
C22	H42	1.082208
C24	C25	1.387928
C24	C26	1.388526
C25	C27	1.389028
C25	H43	1.083019
C26	H44	1.082909
C26	C28	1.386120
C27	C29	1.386986
C27	H45	1.082416
C28	C29	1.389086
C28	H46	1.082433
C29	H47	1.081974

Solvation input


CPCM Dielectric	-0.03202871Eh
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	-2149.93673453	Eh
Nuclear Repulsion	2933.30051941	Eh
Electronic Energy	-5083.23725395	Eh
One Electron Energy	-8780.05252228	Eh
Two Electron Energy	3696.81526834	Eh
Potential Energy	-4293.41460395	Eh
Kinetic Energy	2143.47786942	Eh
Virial Ratio	2.00301326
Dispersion correction	-0.025558554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43463	-0.30391	-0.73854
y	-32.11028	31.70094	-0.40934
z	10.60479	-9.38251	1.22228
μ [Debye]			3.77606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93673453	Eh
Final Single Point Energy	-2149.96229309
CPCM Dielectric	-0.03202871	Eh
Nuclear Repulsion	2933.30051941	Eh
Dispersion correction	-0.025558554	Eh

Report data

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