Cyfluthrin_CONF67_octanol

Title:	Cyfluthrin_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455172
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_CONF67_octanol
Cl	-1.808439	0.158816	-1.609064
Cl	-4.465347	-0.678720	-0.846771
F	4.568067	-3.216465	0.958697
O	1.004904	1.727417	0.297369
O	0.464138	3.678771	-0.637808
O	2.058389	-3.169264	0.137297
N	2.087945	1.851933	-2.949321
C	-2.120060	3.533903	1.150404
C	-2.402567	2.751373	-0.084132
C	-1.132430	2.473253	0.703678
C	-2.877247	3.195968	2.412279
C	-1.799232	5.001999	1.021063
C	-3.437988	1.695910	-0.139498
C	0.159000	2.741599	0.054185
C	-3.263043	0.548121	-0.778673
C	2.269420	1.714956	-0.341405
C	2.916727	0.396605	0.004714
C	2.130638	1.819148	-1.801524
C	2.165405	-0.767500	-0.119628
C	4.230900	0.341989	0.435777
C	2.717256	-1.988207	0.221359
C	4.802323	-0.886075	0.747948
C	4.042088	-2.028425	0.646797
C	0.691232	-3.188433	0.282941
C	0.069659	-2.584389	1.368507
C	-0.043300	-3.877492	-0.667885
C	-1.309513	-2.667410	1.486983
C	-1.421761	-3.966072	-0.527363
C	-2.059790	-3.357152	0.543347
H	-2.243660	3.283102	-1.019262
H	-1.146312	1.561527	1.289747
H	-2.316995	3.520744	3.290585
H	-3.841973	3.706424	2.428242
H	-3.063541	2.126750	2.519382
H	-1.103012	5.320110	1.798621
H	-1.372101	5.265541	0.056745
H	-2.714730	5.583551	1.142467
H	-4.389803	1.866721	0.350613
H	2.892215	2.550266	-0.005905
H	1.142940	-0.725416	-0.473251
H	4.816689	1.246316	0.534770
H	5.828279	-0.950314	1.085845
H	0.648839	-2.055239	2.115253
H	0.458710	-4.342995	-1.506487
H	-1.797619	-2.195891	2.330113
H	-1.997077	-4.507232	-1.267077
H	-3.134520	-3.422366	0.645667

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	1.719587
Cl2	C15	1.719102
F3	C23	1.336179
O4	C14	1.342854
O4	C16	1.416753
O5	C14	1.204265
O6	C24	1.375027
O6	C21	1.355016
N7	C18	1.149059
C8	C11	1.509921
C8	C12	1.508299
C8	C9	1.488705
C8	C10	1.516560
C9	H30	1.087408
C9	C10	1.520277
C9	C13	1.479582
C10	H31	1.083934
C10	C14	1.470252
C11	H32	1.091230
C11	H33	1.091566
C11	H34	1.090598
C12	H35	1.091106
C12	H37	1.091365
C12	H36	1.087108
C13	H38	1.084130
C13	C15	1.325357
C16	H39	1.094613
C16	C18	1.470396
C16	C17	1.508925
C17	C19	1.391074
C17	C20	1.384142
C19	H40	1.082707
C19	C21	1.382367
C20	H41	1.082015
C20	C22	1.390006
C21	C23	1.392047
C22	C23	1.375919
C22	H42	1.082075
C24	C26	1.385067
C24	C25	1.389128
C25	H43	1.083088
C25	C27	1.386739
C26	H44	1.082571
C26	C28	1.388433
C27	H45	1.082334
C27	C29	1.388924
C28	H46	1.082137
C28	C29	1.387186
C29	H47	1.081558

Solvation input


CPCM Dielectric	-0.03455376Eh
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	-2149.93486872	Eh
Nuclear Repulsion	3106.80405155	Eh
Electronic Energy	-5256.73892026	Eh
One Electron Energy	-9127.40323149	Eh
Two Electron Energy	3870.66431123	Eh
Potential Energy	-4293.42061213	Eh
Kinetic Energy	2143.48574341	Eh
Virial Ratio	2.00300871
Dispersion correction	-0.028262941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.90702	6.83323	-1.07379
y	20.11236	-19.32622	0.78614
z	17.32448	-14.52695	2.79754
μ [Debye]			7.87435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93486872	Eh
Final Single Point Energy	-2149.96313166
CPCM Dielectric	-0.03455376	Eh
Nuclear Repulsion	3106.80405155	Eh
Dispersion correction	-0.028262941	Eh

Report data

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