Cyfluthrin_CONF13_gas

Title:	Cyfluthrin_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454888
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_CONF13_gas
Cl	-4.453999	3.549217	1.302847
Cl	-5.604269	3.655090	-1.340667
F	4.895862	-3.525554	0.160600
O	1.216336	1.369118	-0.870488
O	0.345214	1.813958	1.149481
O	2.568777	-2.995348	1.422719
N	3.771661	3.169060	-1.996451
C	-2.009318	0.125382	-0.081317
C	-2.376801	1.576486	0.019101
C	-1.084131	1.182952	-0.660973
C	-2.709949	-0.759839	-1.083896
C	-1.650788	-0.603953	1.190451
C	-3.455943	2.169522	-0.781376
C	0.194498	1.506578	-0.001158
C	-4.375095	3.012190	-0.325941
C	2.538204	1.538696	-0.371247
C	3.219033	0.192688	-0.251993
C	3.224162	2.447089	-1.290927
C	2.599795	-0.777762	0.528183
C	4.420675	-0.102975	-0.877766
C	3.156707	-2.036244	0.661412
C	4.999961	-1.355084	-0.726610
C	4.362322	-2.315137	0.029359
C	1.321374	-3.428837	1.069891
C	0.879021	-3.452312	-0.246806
C	0.505766	-3.887288	2.095232
C	-0.386289	-3.947515	-0.527637
C	-0.754540	-4.380173	1.797577
C	-1.209769	-4.410395	0.487173
H	-2.245900	2.004762	1.006159
H	-1.055141	1.226616	-1.743913
H	-2.898704	-0.268558	-2.037778
H	-2.105748	-1.645328	-1.284413
H	-3.670100	-1.094703	-0.688297
H	-0.970587	-1.432591	0.985317
H	-1.195142	0.039318	1.939255
H	-2.553966	-1.029313	1.629990
H	-3.519592	1.911270	-1.830995
H	2.507101	2.023218	0.610261
H	1.678295	-0.568853	1.057791
H	4.922598	0.634185	-1.490081
H	5.936848	-1.591540	-1.212341
H	1.511048	-3.102200	-1.052434
H	0.864367	-3.859728	3.115676
H	-0.723304	-3.977146	-1.555785
H	-1.386281	-4.737151	2.599975
H	-2.194279	-4.794949	0.258610

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	1.716850
Cl2	C15	1.718679
F3	C23	1.329285
O4	C16	1.423142
O4	C14	1.348623
O5	C14	1.200487
O6	C24	1.366900
O6	C21	1.358356
N7	C18	1.148373
C8	C9	1.500277
C8	C10	1.520009
C8	C11	1.509856
C8	C12	1.509260
C9	H30	1.083900
C9	C13	1.468674
C9	C10	1.512734
C10	H31	1.084208
C10	C14	1.474782
C11	H32	1.089439
C11	H34	1.091111
C11	H33	1.090576
C12	H37	1.090805
C12	H35	1.091510
C12	H36	1.087253
C13	C15	1.327536
C13	H38	1.082795
C16	H39	1.095028
C16	C17	1.513105
C16	C18	1.463396
C17	C19	1.390649
C17	C20	1.386705
C19	H40	1.083185
C19	C21	1.382634
C20	H41	1.081786
C20	C22	1.387875
C21	C23	1.389525
C22	C23	1.378323
C22	H42	1.081482
C24	C26	1.388063
C24	C25	1.389215
C25	C27	1.387480
C25	H43	1.082161
C26	H44	1.081971
C26	C28	1.385606
C27	C29	1.386440
C27	H45	1.082380
C28	C29	1.387554
C28	H46	1.081838
C29	H47	1.081380

Total SCF energy

	Value	Units
Total Energy	-2149.91331946	Eh
Nuclear Repulsion	2979.67873115	Eh
Electronic Energy	-5129.59205061	Eh
One Electron Energy	-8871.93477462	Eh
Two Electron Energy	3742.34272401	Eh
Potential Energy	-4293.43491422	Eh
Kinetic Energy	2143.52159476	Eh
Virial Ratio	2.00298188
Dispersion correction	-0.027615346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.84034	-3.52373	-0.68339
y	-25.47688	24.00764	-1.46924
z	-0.07499	0.01525	-0.05974
μ [Debye]			4.12153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91331946	Eh
Final Single Point Energy	-2149.9409348
Nuclear Repulsion	2979.67873115	Eh
Dispersion correction	-0.027615346	Eh

Report data

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