Cyfluthrin_beta_CONF259_gas

Title:	Cyfluthrin_beta_CONF259_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455390
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_CONF259_gas
Cl	-1.571516	4.952769	1.841849
Cl	-4.310932	5.825615	1.562877
F	2.952383	-2.920080	-2.797328
O	0.196272	0.889940	1.347665
O	0.676639	2.238343	-0.370050
O	0.691431	-3.421609	-1.349965
N	1.929942	-0.708994	3.677175
C	-2.414894	1.644896	-0.893900
C	-2.153773	3.066884	-0.521767
C	-1.594445	1.971406	0.345903
C	-1.748479	1.076555	-2.122304
C	-3.780976	1.059803	-0.627169
C	-3.225482	3.945871	-0.003765
C	-0.135724	1.753929	0.367110
C	-3.058979	4.793402	1.002510
C	1.562531	0.512839	1.397429
C	1.942634	-0.407450	0.263632
C	1.744547	-0.162569	2.684404
C	1.163758	-1.527744	-0.004482
C	3.063905	-0.144415	-0.503345
C	1.497175	-2.374053	-1.044782
C	3.420201	-0.998992	-1.536185
C	2.633803	-2.098345	-1.801277
C	1.182946	-4.694935	-1.229710
C	2.226227	-5.020479	-0.375797
C	0.552375	-5.674172	-1.983565
C	2.644239	-6.340944	-0.292529
C	0.976858	-6.988206	-1.883480
C	2.026579	-7.329265	-1.041677
H	-1.407419	3.574878	-1.127931
H	-2.092834	1.778656	1.289300
H	-2.387234	1.232493	-2.993071
H	-0.785433	1.535133	-2.335086
H	-1.592658	0.001444	-2.017061
H	-3.717954	-0.023649	-0.519139
H	-4.237707	1.455544	0.280352
H	-4.456921	1.268353	-1.458733
H	-4.195184	3.926047	-0.487127
H	2.209898	1.396426	1.384822
H	0.285123	-1.753906	0.587700
H	3.662229	0.735896	-0.309209
H	4.290468	-0.804280	-2.147999
H	2.709319	-4.264243	0.229828
H	-0.259831	-5.400257	-2.644040
H	3.459638	-6.593421	0.372233
H	0.486365	-7.749867	-2.475147
H	2.358587	-8.355948	-0.970228

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	1.715352
Cl2	C15	1.716642
F3	C23	1.329985
O4	C14	1.348401
O4	C16	1.418219
O5	C14	1.199164
O6	C24	1.370185
O6	C21	1.356368
N7	C18	1.148280
C8	C10	1.522122
C8	C9	1.492889
C8	C12	1.509854
C8	C11	1.508674
C9	C10	1.505248
C9	H30	1.087445
C9	C13	1.479697
C10	H31	1.084224
C10	C14	1.474996
C11	H33	1.087671
C11	H34	1.091430
C11	H32	1.091128
C12	H37	1.091739
C12	H35	1.090647
C12	H36	1.090325
C13	H38	1.083676
C13	C15	1.326130
C16	C18	1.464790
C16	H39	1.095431
C16	C17	1.508942
C17	C19	1.390536
C17	C20	1.383723
C19	C21	1.381894
C19	H40	1.083434
C20	C22	1.387086
C20	H41	1.081956
C21	C23	1.392919
C22	C23	1.377415
C22	H42	1.081478
C24	C26	1.387380
C24	C25	1.386932
C25	C27	1.387550
C25	H43	1.082614
C26	C28	1.384517
C26	H44	1.082098
C27	C29	1.385462
C27	H45	1.081910
C28	C29	1.388117
C28	H46	1.082026
C29	H47	1.081394

Total SCF energy

	Value	Units
Total Energy	-2149.91166606	Eh
Nuclear Repulsion	2920.12793169	Eh
Electronic Energy	-5070.03959775	Eh
One Electron Energy	-8753.55727372	Eh
Two Electron Energy	3683.51767597	Eh
Potential Energy	-4293.46023273	Eh
Kinetic Energy	2143.54856667	Eh
Virial Ratio	2.00296849
Dispersion correction	-0.025138918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01292	-0.45435	-0.46727
y	-28.88962	28.85256	-0.03706
z	-15.73820	14.46477	-1.27342
μ [Debye]			3.44910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91166606	Eh
Final Single Point Energy	-2149.93680498
Nuclear Repulsion	2920.12793169	Eh
Dispersion correction	-0.025138918	Eh

Report data

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