Cyfluthrin_beta_CONF155_gas

Title:	Cyfluthrin_beta_CONF155_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455364
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_CONF155_gas
Cl	-4.471552	4.074906	-1.428096
Cl	-4.274547	6.329091	0.362689
F	2.456666	-4.221213	1.714909
O	0.999061	1.678716	0.324453
O	-0.713995	0.720386	-0.749297
O	1.132552	-3.905367	-0.656317
N	4.168464	2.211681	-0.473452
C	-2.328256	1.697893	1.751545
C	-2.540979	2.651128	0.614628
C	-1.128507	2.274598	1.024737
C	-2.738398	0.258605	1.549616
C	-2.519510	2.167426	3.174925
C	-2.992364	4.032566	0.821994
C	-0.310966	1.467482	0.099339
C	-3.803005	4.711955	0.019556
C	1.904684	0.907006	-0.457736
C	2.084520	-0.476077	0.114995
C	3.166119	1.651558	-0.456076
C	1.559508	-1.574171	-0.552386
C	2.740695	-0.652500	1.326612
C	1.689014	-2.845410	-0.018951
C	2.869111	-1.918282	1.872090
C	2.339277	-3.000988	1.199631
C	1.946272	-4.868953	-1.188438
C	3.298522	-4.674839	-1.431133
C	1.335051	-6.070986	-1.517811
C	4.038607	-5.703793	-1.997363
C	2.086648	-7.084736	-2.086722
C	3.443007	-6.910245	-2.325899
H	-2.873129	2.185073	-0.305943
H	-0.568781	3.019839	1.578475
H	-3.770296	0.128436	1.879614
H	-2.678426	-0.062239	0.513210
H	-2.114385	-0.409989	2.145562
H	-2.136911	3.171459	3.354796
H	-3.577769	2.162984	3.440803
H	-2.000637	1.498260	3.862590
H	-2.638772	4.557707	1.700548
H	1.556943	0.839481	-1.493342
H	1.030100	-1.454112	-1.488741
H	3.162811	0.195680	1.850441
H	3.376044	-2.071544	2.815053
H	3.781658	-3.735704	-1.194577
H	0.278613	-6.203358	-1.325044
H	5.093604	-5.551328	-2.183512
H	1.607120	-8.020883	-2.340248
H	4.027805	-7.706324	-2.765979

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	1.717115
Cl2	C15	1.719076
F3	C23	1.329752
O4	C14	1.345907
O4	C16	1.423906
O5	C14	1.200320
O6	C24	1.368865
O6	C21	1.356243
N7	C18	1.148362
C8	C11	1.510146
C8	C12	1.510976
C8	C10	1.516653
C8	C9	1.498829
C9	C13	1.468033
C9	H30	1.083966
C9	C10	1.518236
C10	H31	1.084114
C10	C14	1.475185
C11	H33	1.086589
C11	H32	1.091172
C11	H34	1.091587
C12	H36	1.091157
C12	H35	1.089412
C12	H37	1.090823
C13	H38	1.082893
C13	C15	1.327635
C16	C18	1.464779
C16	H39	1.094515
C16	C17	1.507740
C17	C20	1.389139
C17	C19	1.388109
C19	C21	1.384692
C19	H40	1.082334
C20	C22	1.384284
C20	H41	1.082584
C21	C23	1.389960
C22	C23	1.380282
C22	H42	1.081503
C24	C26	1.388150
C24	C25	1.387502
C25	C27	1.388196
C25	H43	1.082291
C26	C28	1.384286
C26	H44	1.082009
C27	C29	1.384992
C27	H45	1.082089
C28	C29	1.388295
C28	H46	1.081940
C29	H47	1.081388

Total SCF energy

	Value	Units
Total Energy	-2149.91435393	Eh
Nuclear Repulsion	2844.87718256	Eh
Electronic Energy	-4994.79153650	Eh
One Electron Energy	-8602.82813267	Eh
Two Electron Energy	3608.03659617	Eh
Potential Energy	-4293.44078434	Eh
Kinetic Energy	2143.52643041	Eh
Virial Ratio	2.00298010
Dispersion correction	-0.023292318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.56492	-11.05822	-0.49330
y	-26.13840	25.45121	-0.68720
z	9.26164	-8.32035	0.94129
μ [Debye]			3.21677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91435393	Eh
Final Single Point Energy	-2149.93764625
Nuclear Repulsion	2844.87718256	Eh
Dispersion correction	-0.023292318	Eh

Report data

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