Cyfluthrin_beta_CONF16_gas

Title:	Cyfluthrin_beta_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455366
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_CONF16_gas
Cl	-3.860814	4.089187	-1.847913
Cl	-5.652602	3.868118	0.402255
F	4.601266	-2.538299	-2.210042
O	0.911105	0.961743	1.456696
O	0.787188	2.058911	-0.488854
O	2.796612	-3.443485	-0.510542
N	3.170957	0.584933	3.835230
C	-1.926026	0.419252	-0.577304
C	-2.178063	1.887181	-0.378766
C	-1.197949	1.172025	0.519858
C	-1.190262	-0.004851	-1.824406
C	-2.951315	-0.589719	-0.119795
C	-3.433287	2.393240	0.196026
C	0.243858	1.469501	0.402417
C	-4.205332	3.325005	-0.349739
C	2.325852	1.070933	1.410166
C	2.943192	0.104310	0.427946
C	2.783247	0.793603	2.774427
C	2.543168	-1.228212	0.435864
C	3.903552	0.540395	-0.466283
C	3.104486	-2.126639	-0.455843
C	4.480373	-0.357116	-1.354219
C	4.074351	-1.671619	-1.347800
C	1.565585	-3.840347	-0.053815
C	0.440374	-3.618485	-0.834213
C	1.471077	-4.489895	1.165773
C	-0.794964	-4.055096	-0.382500
C	0.228912	-4.924048	1.607430
C	-0.905084	-4.704539	0.839809
H	-1.718808	2.525151	-1.125622
H	-1.526069	0.941027	1.527607
H	-1.907581	-0.208195	-2.620855
H	-0.497265	0.748985	-2.189244
H	-0.625130	-0.921117	-1.642074
H	-2.476043	-1.558149	0.044915
H	-3.444656	-0.308959	0.809826
H	-3.726084	-0.717902	-0.877425
H	-3.765297	1.986159	1.143219
H	2.627409	2.092564	1.155002
H	1.794181	-1.568949	1.140414
H	4.201243	1.580220	-0.486699
H	5.228513	-0.034865	-2.065451
H	0.538531	-3.126783	-1.794088
H	2.362010	-4.658563	1.756735
H	-1.673033	-3.896140	-0.995150
H	0.150550	-5.434628	2.558165
H	-1.870222	-5.047576	1.187103

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	1.716739
Cl2	C15	1.719028
F3	C23	1.331253
O4	C16	1.419717
O4	C14	1.347049
O5	C14	1.198739
O6	C21	1.353463
O6	C24	1.371687
N7	C18	1.148549
C8	C11	1.508799
C8	C9	1.502583
C8	C10	1.516749
C8	C12	1.509488
C9	H30	1.084304
C9	C13	1.470398
C9	C10	1.509833
C10	H31	1.084703
C10	C14	1.476852
C11	H33	1.087024
C11	H34	1.091862
C11	H32	1.090975
C12	H36	1.089223
C12	H35	1.091270
C12	H37	1.091193
C13	C15	1.327441
C13	H38	1.083107
C16	C17	1.510041
C16	H39	1.095342
C16	C18	1.465377
C17	C20	1.382790
C17	C19	1.391293
C19	C21	1.384699
C19	H40	1.083270
C20	C22	1.388049
C20	H41	1.081791
C21	C23	1.394012
C22	H42	1.081393
C22	C23	1.375795
C24	C26	1.385005
C24	C25	1.387207
C25	H43	1.082943
C25	C27	1.385905
C26	C28	1.387993
C26	H44	1.082334
C27	H45	1.082410
C27	C29	1.388503
C28	C29	1.386857
C28	H46	1.082003
C29	H47	1.081563

Total SCF energy

	Value	Units
Total Energy	-2149.91250486	Eh
Nuclear Repulsion	2972.98952037	Eh
Electronic Energy	-5122.90202523	Eh
One Electron Energy	-8858.80905240	Eh
Two Electron Energy	3735.90702717	Eh
Potential Energy	-4293.44015492	Eh
Kinetic Energy	2143.52765006	Eh
Virial Ratio	2.00297867
Dispersion correction	-0.026596141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.77218	-3.69290	-0.92072
y	-24.73237	24.09249	-0.63988
z	2.15729	-2.67757	-0.52028
μ [Debye]			3.14183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91250486	Eh
Final Single Point Energy	-2149.939101
Nuclear Repulsion	2972.98952037	Eh
Dispersion correction	-0.026596141	Eh

Report data

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