Cyfluthrin_CONF347_gas

Title:	Cyfluthrin_CONF347_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454982
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_CONF347_gas
Cl	-2.733034	3.158450	-2.600635
Cl	-5.233617	4.241839	-1.649311
F	4.820089	-1.685569	2.366377
O	0.133991	0.688508	-0.993643
O	1.011624	2.697843	-0.545413
O	2.659570	-3.080734	1.789816
N	0.796430	-1.543891	-3.347775
C	-1.356569	2.842399	1.509323
C	-1.694773	3.610701	0.275979
C	-1.221563	2.183272	0.145202
C	-2.482982	2.311923	2.363986
C	-0.137664	3.239119	2.305437
C	-3.090611	3.958014	-0.070505
C	0.090645	1.929843	-0.478143
C	-3.614818	3.805538	-1.279299
C	1.370776	0.284470	-1.571232
C	2.317368	-0.248333	-0.526014
C	1.031409	-0.738845	-2.563087
C	2.021806	-1.446258	0.119059
C	3.447698	0.471111	-0.179114
C	2.867670	-1.939291	1.097174
C	4.298728	-0.013743	0.805367
C	4.007380	-1.205626	1.427656
C	1.807728	-4.024994	1.273780
C	0.676844	-4.353767	2.001382
C	2.095197	-4.660358	0.073886
C	-0.176945	-5.336653	1.521171
C	1.229201	-5.632446	-0.400023
C	0.092260	-5.973294	0.319750
H	-0.956152	4.351069	-0.022213
H	-1.976299	1.439223	-0.080815
H	-2.152233	1.442334	2.933306
H	-2.811133	3.068473	3.079541
H	-3.350577	2.011565	1.775893
H	0.273319	2.380925	2.839623
H	0.653217	3.661959	1.691550
H	-0.417195	3.986757	3.049811
H	-3.721248	4.390706	0.697407
H	1.838383	1.120279	-2.100653
H	1.133368	-2.004245	-0.151703
H	3.667234	1.412988	-0.662612
H	5.189609	0.530088	1.088903
H	0.475403	-3.848894	2.936905
H	2.984448	-4.397208	-0.484728
H	-1.059659	-5.599256	2.088775
H	1.446937	-6.126247	-1.337436
H	-0.579178	-6.733512	-0.055356

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	1.715283
Cl2	C15	1.716909
F3	C23	1.331179
O4	C14	1.344817
O4	C16	1.423549
O5	C14	1.201063
O6	C21	1.351277
O6	C24	1.372427
N7	C18	1.148499
C8	C9	1.491914
C8	C12	1.508945
C8	C11	1.510185
C8	C10	1.521020
C9	C13	1.479541
C9	H30	1.087485
C9	C10	1.509498
C10	H31	1.083660
C10	C14	1.474678
C11	H32	1.090736
C11	H34	1.090316
C11	H33	1.091820
C12	H35	1.091219
C12	H37	1.091418
C12	H36	1.086804
C13	C15	1.326358
C13	H38	1.083796
C16	C17	1.507447
C16	H39	1.094312
C16	C18	1.464964
C17	C19	1.392300
C17	C20	1.384047
C19	C21	1.383935
C19	H40	1.083505
C20	C22	1.388718
C20	H41	1.081249
C21	C23	1.395142
C22	C23	1.375759
C22	H42	1.081579
C24	C26	1.387830
C24	C25	1.384339
C25	H43	1.081979
C25	C27	1.387668
C26	C28	1.385458
C26	H44	1.082619
C27	C29	1.386072
C27	H45	1.081813
C28	H46	1.081661
C28	C29	1.388123
C29	H47	1.081418

Total SCF energy

	Value	Units
Total Energy	-2149.91298359	Eh
Nuclear Repulsion	2936.65188495	Eh
Electronic Energy	-5086.56486854	Eh
One Electron Energy	-8786.80410970	Eh
Two Electron Energy	3700.23924116	Eh
Potential Energy	-4293.45024709	Eh
Kinetic Energy	2143.53726351	Eh
Virial Ratio	2.00297439
Dispersion correction	-0.024670568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.50853	-5.91061	-0.40207
y	-9.91220	10.39086	0.47866
z	20.72782	-19.47689	1.25093
μ [Debye]			3.55453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91298359	Eh
Final Single Point Energy	-2149.93765416
Nuclear Repulsion	2936.65188495	Eh
Dispersion correction	-0.024670568	Eh

Report data

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