Cyfluthrin_beta_CONF141_gas

Title:	Cyfluthrin_beta_CONF141_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455354
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_CONF141_gas
Cl	-4.891247	3.773476	-1.267866
Cl	-4.557608	6.231243	0.205612
F	1.612220	-4.316198	1.788720
O	1.058737	1.734650	0.349667
O	-0.618191	0.839497	-0.828613
O	1.238192	-3.939326	-0.883284
N	4.350637	1.863000	0.028970
C	-2.250006	1.836133	1.675164
C	-2.508676	2.721665	0.491303
C	-1.083819	2.427571	0.903478
C	-2.591153	0.370983	1.548342
C	-2.461085	2.372226	3.071465
C	-3.023835	4.089138	0.643730
C	-0.242669	1.582498	0.034377
C	-4.024374	4.617613	-0.049875
C	1.961903	0.860129	-0.312581
C	1.890308	-0.538147	0.250429
C	3.292764	1.438518	-0.112074
C	1.620862	-1.612058	-0.584563
C	2.073903	-0.748559	1.611121
C	1.536832	-2.894732	-0.070307
C	1.977135	-2.025397	2.137871
C	1.707468	-3.085425	1.295363
C	2.225911	-4.833941	-1.196749
C	3.574808	-4.581968	-0.992194
C	1.809831	-6.025358	-1.775877
C	4.506801	-5.538905	-1.370578
C	2.752625	-6.966472	-2.150828
C	4.105975	-6.731705	-1.948407
H	-2.833830	2.197269	-0.400082
H	-0.544921	3.216860	1.416021
H	-3.614657	0.207309	1.888865
H	-2.519798	0.001448	0.528776
H	-1.933793	-0.236316	2.173561
H	-3.517680	2.330021	3.340123
H	-1.909819	1.769050	3.794080
H	-2.131256	3.403233	3.193158
H	-2.559831	4.731633	1.381756
H	1.762171	0.837807	-1.388949
H	1.457655	-1.465040	-1.644724
H	2.292808	0.081864	2.269959
H	2.111111	-2.205260	3.195946
H	3.912190	-3.652494	-0.552544
H	0.753692	-6.204718	-1.927685
H	5.558114	-5.340119	-1.209844
H	2.424606	-7.893695	-2.601730
H	4.838984	-7.471203	-2.239907

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	1.716840
Cl2	C15	1.718550
F3	C23	1.329389
O4	C14	1.347670
O4	C16	1.420939
O5	C14	1.199091
O6	C24	1.369009
O6	C21	1.356943
N7	C18	1.148553
C8	C11	1.509679
C8	C10	1.518318
C8	C12	1.510499
C8	C9	1.500868
C9	H30	1.084105
C9	C10	1.512150
C9	C13	1.469219
C10	H31	1.084476
C10	C14	1.475472
C11	H33	1.086813
C11	H32	1.091011
C11	H34	1.091711
C12	H37	1.089299
C12	H35	1.091032
C12	H36	1.090820
C13	C15	1.327197
C13	H38	1.082951
C16	H39	1.094970
C16	C18	1.464899
C16	C17	1.509067
C17	C20	1.389051
C17	C19	1.386758
C19	H40	1.082678
C19	C21	1.384476
C20	H41	1.082400
C20	C22	1.384610
C21	C23	1.389437
C22	C23	1.380652
C22	H42	1.081584
C24	C25	1.387392
C24	C26	1.388519
C25	C27	1.388349
C25	H43	1.082146
C26	C28	1.383887
C26	H44	1.081964
C27	H45	1.081947
C27	C29	1.384673
C28	C29	1.388397
C28	H46	1.081967
C29	H47	1.081264

Total SCF energy

	Value	Units
Total Energy	-2149.91340886	Eh
Nuclear Repulsion	2851.38330441	Eh
Electronic Energy	-5001.29671327	Eh
One Electron Energy	-8615.76723604	Eh
Two Electron Energy	3614.47052277	Eh
Potential Energy	-4293.44700828	Eh
Kinetic Energy	2143.53359943	Eh
Virial Ratio	2.00297630
Dispersion correction	-0.023823683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.88870	-15.38906	-0.50036
y	-23.59940	23.13461	-0.46479
z	9.55201	-8.70625	0.84575
μ [Debye]			2.76307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91340886	Eh
Final Single Point Energy	-2149.93723254
Nuclear Repulsion	2851.38330441	Eh
Dispersion correction	-0.023823683	Eh

Report data

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