Cyfluthrin_beta_CONF177_gas

Title:	Cyfluthrin_beta_CONF177_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455370
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_CONF177_gas
Cl	-3.998175	4.855907	-1.242763
Cl	-3.985604	6.390387	1.199978
F	2.321175	-4.600243	1.153152
O	0.878990	1.401595	0.625590
O	-0.572820	0.976660	-1.026853
O	0.976956	-3.836908	-1.109690
N	4.082709	2.212040	0.431348
C	-2.710735	1.344399	1.225373
C	-2.568887	2.638696	0.482543
C	-1.332764	1.945667	1.028872
C	-3.145947	0.128008	0.444354
C	-3.232527	1.346692	2.643279
C	-2.966476	3.926499	1.064905
C	-0.350481	1.387523	0.079532
C	-3.569222	4.917252	0.418761
C	1.938927	0.832110	-0.138180
C	2.102796	-0.629483	0.193282
C	3.134458	1.610639	0.190761
C	1.529788	-1.582282	-0.640968
C	2.759963	-1.030135	1.349280
C	1.602349	-2.927816	-0.322756
C	2.841256	-2.374068	1.674343
C	2.257442	-3.308117	0.844245
C	1.706700	-4.823575	-1.716965
C	3.063574	-4.707867	-1.979723
C	1.004290	-5.955698	-2.104818
C	3.717632	-5.747502	-2.625332
C	1.670355	-6.981269	-2.753291
C	3.030659	-6.886600	-3.012485
H	-2.687131	2.556349	-0.591915
H	-0.889661	2.380603	1.917500
H	-4.234487	0.055946	0.467309
H	-2.836565	0.155382	-0.596763
H	-2.745018	-0.783547	0.890872
H	-2.855005	2.174402	3.242380
H	-4.321970	1.404968	2.648043
H	-2.945219	0.424706	3.150439
H	-2.749907	4.100367	2.111638
H	1.747037	0.953924	-1.208367
H	1.001942	-1.286974	-1.538886
H	3.220353	-0.299851	2.002162
H	3.349448	-2.701618	2.571190
H	3.614138	-3.819834	-1.696479
H	-0.054618	-6.025595	-1.894050
H	4.776616	-5.657688	-2.827762
H	1.120964	-7.864203	-3.051994
H	3.548670	-7.692448	-3.513858

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	1.717098
Cl2	C15	1.718662
F3	C23	1.330066
O4	C14	1.345354
O4	C16	1.425175
O5	C14	1.200971
O6	C24	1.369241
O6	C21	1.355297
N7	C18	1.148366
C8	C11	1.509638
C8	C12	1.510870
C8	C9	1.499040
C8	C10	1.516226
C9	C13	1.468216
C9	H30	1.084077
C9	C10	1.518804
C10	H31	1.084052
C10	C14	1.475687
C11	H32	1.091164
C11	H34	1.091355
C11	H33	1.086458
C12	H37	1.090787
C12	H35	1.089288
C12	H36	1.091011
C13	H38	1.082951
C13	C15	1.327553
C16	C17	1.507639
C16	H39	1.094057
C16	C18	1.464105
C17	C20	1.388784
C17	C19	1.390013
C19	H40	1.082629
C19	C21	1.384553
C20	H41	1.082372
C20	C22	1.385074
C21	C23	1.391283
C22	C23	1.379257
C22	H42	1.081611
C24	C26	1.387628
C24	C25	1.386916
C25	C27	1.387604
C25	H43	1.082567
C26	C28	1.384181
C26	H44	1.081940
C27	C29	1.385411
C27	H45	1.081893
C28	C29	1.388010
C28	H46	1.081955
C29	H47	1.081250

Total SCF energy

	Value	Units
Total Energy	-2149.91454671	Eh
Nuclear Repulsion	2838.44930378	Eh
Electronic Energy	-4988.36385050	Eh
One Electron Energy	-8589.95583800	Eh
Two Electron Energy	3601.59198751	Eh
Potential Energy	-4293.43948559	Eh
Kinetic Energy	2143.52493888	Eh
Virial Ratio	2.00298089
Dispersion correction	-0.023100847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.37854	-6.02157	-0.64303
y	-30.61524	29.50290	-1.11234
z	2.13516	-1.53095	0.60421
μ [Debye]			3.60888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91454671	Eh
Final Single Point Energy	-2149.93764756
Nuclear Repulsion	2838.44930378	Eh
Dispersion correction	-0.023100847	Eh

Report data

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