Cyfluthrin_beta_CONF14_water

Title:	Cyfluthrin_beta_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455628
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_CONF14_water
Cl	-3.221829	-0.620745	2.185277
Cl	-4.900314	-1.069148	-0.118264
F	4.254836	-3.032780	0.989722
O	1.249742	2.093458	-1.219732
O	0.942064	2.189308	0.990343
O	1.792868	-2.798229	0.115510
N	3.669298	3.979089	0.259604
C	-1.921702	3.189348	0.198042
C	-1.987519	1.718110	0.477316
C	-0.944944	2.254964	-0.492893
C	-1.466986	4.097816	1.314670
C	-2.948585	3.835966	-0.700488
C	-3.055907	0.867918	-0.060035
C	0.472571	2.180495	-0.119327
C	-3.636252	-0.134388	0.586575
C	2.642262	1.946546	-1.032706
C	3.055634	0.614347	-0.431398
C	3.190910	3.080706	-0.275881
C	2.175621	-0.461673	-0.446850
C	4.343410	0.454678	0.057109
C	2.579915	-1.695111	0.041395
C	4.755315	-0.780075	0.538142
C	3.876037	-1.835945	0.525660
C	0.558611	-2.800575	-0.502107
C	0.461274	-2.762542	-1.885371
C	-0.568196	-2.900583	0.295934
C	-0.794257	-2.819076	-2.472659
C	-1.816882	-2.976155	-0.306351
C	-1.934880	-2.925869	-1.687567
H	-1.593897	1.427309	1.444648
H	-1.143169	2.084934	-1.544570
H	-2.343183	4.498482	1.826994
H	-0.856812	3.595565	2.060509
H	-0.901154	4.943400	0.920625
H	-2.569240	4.788847	-1.071642
H	-3.206770	3.228804	-1.566898
H	-3.864968	4.037704	-0.143823
H	-3.406940	1.067837	-1.065558
H	3.061670	2.023119	-2.040179
H	1.173142	-0.357168	-0.839279
H	5.045000	1.278454	0.066643
H	5.757867	-0.918375	0.920443
H	1.351543	-2.689967	-2.497121
H	-0.471797	-2.930762	1.373580
H	-0.877029	-2.785319	-3.550813
H	-2.698774	-3.075373	0.310946
H	-2.910486	-2.975079	-2.151999

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	1.721667
Cl2	C15	1.722912
F3	C23	1.338378
O4	C16	1.412683
O4	C14	1.349986
O5	C14	1.204935
O6	C21	1.357131
O6	C24	1.380162
N7	C18	1.150083
C8	C9	1.498955
C8	C11	1.509615
C8	C10	1.518065
C8	C12	1.509954
C9	C10	1.521999
C9	C13	1.467319
C9	H30	1.084082
C10	H31	1.083618
C10	C14	1.467803
C11	H34	1.091077
C11	H33	1.086667
C11	H32	1.091206
C12	H37	1.091023
C12	H35	1.090706
C12	H36	1.089023
C13	C15	1.326470
C13	H38	1.083637
C16	C18	1.469734
C16	H39	1.093969
C16	C17	1.518948
C17	C19	1.390137
C17	C20	1.386543
C19	H40	1.081613
C19	C21	1.386797
C20	H41	1.082093
C20	C22	1.387686
C21	C23	1.390784
C22	H42	1.081846
C22	C23	1.374099
C24	C26	1.384401
C24	C25	1.387206
C25	C27	1.387250
C25	H43	1.082628
C26	H44	1.082370
C26	C28	1.388407
C27	C29	1.388811
C27	H45	1.081853
C28	C29	1.387159
C28	H46	1.081033
C29	H47	1.081631

Solvation input


CPCM Dielectric	-0.04113698Eh
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	-2149.92373536	Eh
Nuclear Repulsion	3094.98347727	Eh
Electronic Energy	-5244.90721263	Eh
One Electron Energy	-9103.46307798	Eh
Two Electron Energy	3858.55586535	Eh
Potential Energy	-4293.36701644	Eh
Kinetic Energy	2143.44328108	Eh
Virial Ratio	2.00302339
Dispersion correction	-0.028176955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.21751	0.73097	-1.48654
y	21.14047	-20.81216	0.32832
z	-11.06939	8.33608	-2.73331
μ [Debye]			7.95245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92373536	Eh
Final Single Point Energy	-2149.95191231
CPCM Dielectric	-0.04113698	Eh
Nuclear Repulsion	3094.98347727	Eh
Dispersion correction	-0.028176955	Eh

Report data

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