Cyfluthrin_CONF123_water

Title:	Cyfluthrin_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455203
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_CONF123_water
Cl	-5.483120	2.687684	-1.211051
Cl	-5.321127	5.342976	-0.095713
F	4.783283	-2.487485	-1.488770
O	0.131131	1.133620	0.840108
O	-1.067477	0.146186	-0.768462
O	3.034441	-4.060465	-0.269122
N	1.388486	0.236634	3.756594
C	-1.036962	3.045979	-2.009884
C	-2.333153	2.838643	-1.286705
C	-1.018664	2.541850	-0.580914
C	-0.492702	4.439817	-2.210538
C	-0.722417	2.122420	-3.160532
C	-3.139341	3.956806	-0.784543
C	-0.688204	1.154024	-0.228226
C	-4.463749	3.981222	-0.711268
C	0.546124	-0.135246	1.309783
C	1.665778	-0.740364	0.493284
C	1.012615	0.095933	2.678856
C	1.784755	-2.122643	0.471465
C	2.590800	0.058084	-0.164349
C	2.850786	-2.715595	-0.186329
C	3.639562	-0.533208	-0.853118
C	3.765047	-1.905399	-0.846822
C	2.733698	-4.848073	0.820511
C	3.078703	-4.475721	2.112907
C	2.112511	-6.060600	0.567492
C	2.777390	-5.331375	3.162405
C	1.829060	-6.911382	1.626932
C	2.151879	-6.548588	2.926802
H	-2.885249	1.959391	-1.598552
H	-0.700553	3.273928	0.151699
H	-0.626663	5.082809	-1.342080
H	0.577314	4.393038	-2.418141
H	-0.975984	4.919002	-3.063489
H	0.351455	1.941945	-3.231437
H	-1.226572	1.161206	-3.094114
H	-1.039296	2.592635	-4.092873
H	-2.616477	4.836559	-0.428911
H	-0.295519	-0.833546	1.370278
H	1.048874	-2.736518	0.977338
H	2.511283	1.136524	-0.151106
H	4.368493	0.071117	-1.376583
H	3.575030	-3.533274	2.307227
H	1.855902	-6.336092	-0.447279
H	3.040073	-5.042108	4.171323
H	1.345002	-7.858953	1.431045
H	1.921177	-7.210465	3.750581

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	1.721087
Cl2	C15	1.722898
F3	C23	1.337059
O4	C16	1.415215
O4	C14	1.346501
O5	C14	1.204757
O6	C24	1.377706
O6	C21	1.359875
N7	C18	1.150041
C8	C9	1.498695
C8	C11	1.509724
C8	C12	1.508606
C8	C10	1.515400
C9	C13	1.467104
C9	H30	1.084040
C9	C10	1.521219
C10	C14	1.469576
C10	H31	1.083446
C11	H32	1.088854
C11	H33	1.090973
C11	H34	1.091194
C12	H37	1.091226
C12	H35	1.091238
C12	H36	1.087436
C13	H38	1.083433
C13	C15	1.326658
C16	C18	1.464725
C16	H39	1.095283
C16	C17	1.512106
C17	C20	1.387684
C17	C19	1.387561
C19	H40	1.083638
C19	C21	1.385896
C20	H41	1.081449
C20	C22	1.387058
C21	C23	1.388719
C22	C23	1.377931
C22	H42	1.081926
C24	C26	1.385682
C24	C25	1.388511
C25	H43	1.082731
C25	C27	1.387220
C26	C28	1.388016
C26	H44	1.082360
C27	H45	1.081940
C27	C29	1.388661
C28	C29	1.387622
C28	H46	1.081931
C29	H47	1.081627

Solvation input


CPCM Dielectric	-0.03917608Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.92440909	Eh
Nuclear Repulsion	2837.04257905	Eh
Electronic Energy	-4986.96698814	Eh
One Electron Energy	-8587.10309711	Eh
Two Electron Energy	3600.13610897	Eh
Potential Energy	-4293.38086294	Eh
Kinetic Energy	2143.45645385	Eh
Virial Ratio	2.00301754
Dispersion correction	-0.023328532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.85515	-19.62352	0.23163
y	-9.84865	10.71157	0.86292
z	-3.66489	2.84029	-0.82460
μ [Debye]			3.09040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92440909	Eh
Final Single Point Energy	-2149.94773762
CPCM Dielectric	-0.03917608	Eh
Nuclear Repulsion	2837.04257905	Eh
Dispersion correction	-0.023328532	Eh

Report data

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