Cyfluthrin_beta_CONF119_water

Title:	Cyfluthrin_beta_CONF119_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455615
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_beta_CONF119_water
Cl	-5.582009	2.634203	0.847780
Cl	-5.274697	5.472815	0.437356
F	4.375467	-2.719153	1.904156
O	0.471752	1.449740	-0.792683
O	-1.086134	0.144637	0.137909
O	2.790144	-3.991360	0.231237
N	2.523498	1.238528	-3.363856
C	-1.284495	2.602194	2.109130
C	-2.443000	2.627354	1.155687
C	-1.030281	2.498789	0.616221
C	-1.137624	1.395148	3.000854
C	-0.814997	3.878602	2.763853
C	-3.181245	3.865484	0.878992
C	-0.599180	1.237435	-0.006000
C	-4.496736	3.966022	0.740355
C	1.045164	0.312468	-1.417031
C	1.917284	-0.493037	-0.481135
C	1.863164	0.848871	-2.506568
C	1.901237	-1.878083	-0.573932
C	2.755829	0.145985	0.422031
C	2.748467	-2.633770	0.222346
C	3.581570	-0.607236	1.242439
C	3.576038	-1.980098	1.127647
C	2.554295	-4.711510	-0.916942
C	3.055200	-4.327441	-2.153776
C	1.839784	-5.890770	-0.770941
C	2.815872	-5.135540	-3.256336
C	1.621317	-6.695071	-1.880102
C	2.100342	-6.318510	-3.127145
H	-3.025214	1.713197	1.128652
H	-0.604460	3.388066	0.166330
H	-1.630777	1.591816	3.954040
H	-1.582441	0.494180	2.585832
H	-0.085706	1.192909	3.209379
H	0.210765	3.759558	3.115647
H	-0.830776	4.735893	2.092587
H	-1.437010	4.115740	3.628465
H	-2.610995	4.781572	0.782489
H	0.278091	-0.325516	-1.868192
H	1.230095	-2.363167	-1.272301
H	2.779034	1.225039	0.496151
H	4.239086	-0.128803	1.956223
H	3.627440	-3.415404	-2.266873
H	1.464249	-6.177854	0.202919
H	3.201093	-4.836922	-4.222334
H	1.066693	-7.616958	-1.764908
H	1.921341	-6.943861	-3.991365

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	1.721366
Cl2	C15	1.722631
F3	C23	1.337257
O4	C16	1.418450
O4	C14	1.345674
O5	C14	1.205007
O6	C24	1.375702
O6	C21	1.358259
N7	C18	1.150138
C8	C9	1.500607
C8	C12	1.509406
C8	C10	1.517924
C8	C11	1.507880
C9	C13	1.467832
C9	C10	1.517672
C9	H30	1.084153
C10	C14	1.471061
C10	H31	1.083762
C11	H33	1.087129
C11	H34	1.091290
C11	H32	1.091074
C12	H36	1.088942
C12	H35	1.090925
C12	H37	1.091187
C13	C15	1.326591
C13	H38	1.083381
C16	H39	1.094975
C16	C18	1.464221
C16	C17	1.511732
C17	C19	1.388244
C17	C20	1.388242
C19	C21	1.386694
C19	H40	1.083262
C20	H41	1.081846
C20	C22	1.386456
C21	C23	1.389867
C22	C23	1.377664
C22	H42	1.081995
C24	C25	1.388587
C24	C26	1.386541
C25	C27	1.387783
C25	H43	1.082618
C26	H44	1.082519
C26	C28	1.387395
C27	H45	1.081998
C27	C29	1.388557
C28	H46	1.082013
C28	C29	1.387941
C29	H47	1.081657

Solvation input


CPCM Dielectric	-0.03886941Eh
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	-2149.92481903	Eh
Nuclear Repulsion	2841.35801581	Eh
Electronic Energy	-4991.28283484	Eh
One Electron Energy	-8595.71916172	Eh
Two Electron Energy	3604.43632688	Eh
Potential Energy	-4293.36713391	Eh
Kinetic Energy	2143.44231488	Eh
Virial Ratio	2.00302434
Dispersion correction	-0.023329565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.34321	-18.30599	0.03722
y	-12.97136	13.41530	0.44394
z	3.86438	-2.98747	0.87691
μ [Debye]			2.50007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92481903	Eh
Final Single Point Energy	-2149.9481486
CPCM Dielectric	-0.03886941	Eh
Nuclear Repulsion	2841.35801581	Eh
Dispersion correction	-0.023329565	Eh

Report data

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