Cyfluthrin_CONF178_gas

Title:	Cyfluthrin_CONF178_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454913
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_CONF178_gas
Cl	-3.049583	5.701704	-1.215745
Cl	-5.547564	4.295573	-1.541556
F	4.866522	-1.973948	2.565217
O	0.174115	0.165420	-0.978846
O	0.847554	2.266312	-0.593778
O	2.947965	-3.574175	1.753940
N	1.110116	-1.989063	-3.316230
C	-1.664459	2.326548	1.276974
C	-1.998369	2.979743	-0.031622
C	-1.377951	1.595172	-0.020180
C	-2.772762	1.752514	2.127471
C	-0.543951	2.917670	2.097035
C	-3.382894	3.128140	-0.500653
C	-0.007128	1.424548	-0.542340
C	-3.912712	4.231269	-1.014884
C	1.466516	-0.157351	-1.486579
C	2.386357	-0.643019	-0.395543
C	1.250523	-1.184979	-2.508188
C	2.199302	-1.909766	0.153787
C	3.393175	0.181470	0.075333
C	3.036336	-2.365409	1.157498
C	4.234105	-0.266789	1.086131
C	4.055588	-1.525671	1.609474
C	2.042469	-4.483624	1.263876
C	0.855943	-4.681948	1.949561
C	2.336421	-5.205432	0.117167
C	-0.048536	-5.623174	1.479445
C	1.422214	-6.138556	-0.346486
C	0.229580	-6.349148	0.331149
H	-1.319101	3.772064	-0.324781
H	-2.041651	0.765577	-0.235661
H	-2.370168	1.017310	2.825564
H	-3.250742	2.540327	2.711599
H	-3.549035	1.256040	1.546653
H	0.224211	3.391979	1.492674
H	-0.949902	3.672114	2.772771
H	-0.065418	2.150387	2.708233
H	-4.039205	2.269680	-0.431448
H	1.910090	0.713393	-1.978644
H	1.408074	-2.549574	-0.217499
H	3.527224	1.172583	-0.335508
H	5.032183	0.357299	1.464915
H	0.649638	-4.109849	2.844640
H	3.269892	-5.038725	-0.405080
H	-0.975556	-5.785098	2.013285
H	1.644905	-6.702696	-1.242147
H	-0.479981	-7.078749	-0.034718

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	1.716833
Cl2	C15	1.718796
F3	C23	1.331169
O4	C14	1.344913
O4	C16	1.425579
O5	C14	1.200706
O6	C24	1.373748
O6	C21	1.350803
N7	C18	1.148563
C8	C9	1.500194
C8	C12	1.509127
C8	C10	1.516445
C8	C11	1.510363
C9	C13	1.469327
C9	H30	1.084029
C9	C10	1.517263
C10	H31	1.084047
C10	C14	1.476794
C11	H32	1.090844
C11	H34	1.089236
C11	H33	1.091018
C12	H36	1.091147
C12	H35	1.086413
C12	H37	1.091458
C13	H38	1.082814
C13	C15	1.327416
C16	H39	1.094112
C16	C17	1.507428
C16	C18	1.465045
C17	C20	1.383903
C17	C19	1.393342
C19	C21	1.384078
C19	H40	1.083166
C20	H41	1.081233
C20	C22	1.389177
C21	C23	1.395821
C22	C23	1.374969
C22	H42	1.081615
C24	C26	1.386491
C24	C25	1.384681
C25	H43	1.082139
C25	C27	1.387443
C26	C28	1.386171
C26	H44	1.082544
C27	C29	1.386712
C27	H45	1.081929
C28	C29	1.387773
C28	H46	1.081690
C29	H47	1.081505

Total SCF energy

	Value	Units
Total Energy	-2149.91470652	Eh
Nuclear Repulsion	2870.00440252	Eh
Electronic Energy	-5019.91910903	Eh
One Electron Energy	-8653.25656218	Eh
Two Electron Energy	3633.33745315	Eh
Potential Energy	-4293.43428089	Eh
Kinetic Energy	2143.51957437	Eh
Virial Ratio	2.00298347
Dispersion correction	-0.023441181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.07279	-5.53340	-0.46061
y	-19.98295	19.85872	-0.12424
z	15.01272	-13.91284	1.09988
μ [Debye]			3.04732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91470652	Eh
Final Single Point Energy	-2149.9381477
Nuclear Repulsion	2870.00440252	Eh
Dispersion correction	-0.023441181	Eh

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