Cyfluthrin_CONF175_gas

Title:	Cyfluthrin_CONF175_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454912
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_CONF175_gas
Cl	-4.087766	4.842800	1.208667
Cl	-3.906755	6.496098	-1.147589
F	2.493873	-4.511743	-1.316389
O	0.797756	1.403481	-0.476673
O	-0.794909	0.879331	1.010209
O	1.058999	-3.990044	0.952352
N	3.949781	2.237901	0.090988
C	-2.721502	1.426317	-1.400555
C	-2.642885	2.666526	-0.562162
C	-1.364816	1.994116	-1.034912
C	-3.099954	1.525633	-2.860103
C	-3.240101	0.167620	-0.748271
C	-2.969905	3.996483	-1.091213
C	-0.475377	1.361487	-0.041707
C	-3.570279	4.973978	-0.423071
C	1.789780	0.789083	0.339629
C	2.024775	-0.636444	-0.090926
C	2.994960	1.607975	0.192990
C	1.477881	-1.674920	0.652703
C	2.739296	-0.918262	-1.248300
C	1.639683	-2.989077	0.245980
C	2.903520	-2.228507	-1.665288
C	2.347978	-3.249702	-0.922253
C	1.849679	-4.943018	1.537994
C	3.185710	-4.733410	1.846929
C	1.230985	-6.144563	1.852631
C	3.903465	-5.747963	2.464775
C	1.959519	-7.143987	2.474439
C	3.300426	-6.954741	2.779218
H	-2.864164	2.514592	0.488156
H	-0.838744	2.483659	-1.846580
H	-2.765152	0.636101	-3.395243
H	-4.183157	1.593510	-2.970309
H	-2.661416	2.386488	-3.363311
H	-2.804560	-0.717968	-1.213960
H	-3.034371	0.120867	0.317479
H	-4.321498	0.112944	-0.882286
H	-2.696340	4.217064	-2.115436
H	1.491045	0.817192	1.391715
H	0.908098	-1.473924	1.551332
H	3.180070	-0.118781	-1.829837
H	3.456164	-2.462526	-2.565058
H	3.671861	-3.792975	1.621123
H	0.187422	-6.288058	1.605936
H	4.946124	-5.584542	2.703029
H	1.475323	-8.081021	2.715328
H	3.867999	-7.739980	3.259245

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	1.716849
Cl2	C15	1.719009
F3	C23	1.330179
O4	C14	1.346041
O4	C16	1.424060
O5	C14	1.200459
O6	C24	1.369785
O6	C21	1.355762
N7	C18	1.148431
C8	C11	1.511082
C8	C12	1.509549
C8	C9	1.499067
C8	C10	1.515483
C9	C13	1.468204
C9	H30	1.084074
C9	C10	1.519568
C10	H31	1.084071
C10	C14	1.475729
C11	H33	1.090909
C11	H34	1.089314
C11	H32	1.090749
C12	H35	1.091251
C12	H37	1.091040
C12	H36	1.086432
C13	C15	1.327539
C13	H38	1.082833
C16	C18	1.464427
C16	H39	1.094037
C16	C17	1.507557
C17	C20	1.389056
C17	C19	1.389428
C19	C21	1.385140
C19	H40	1.082860
C20	C22	1.384771
C20	H41	1.082422
C21	C23	1.390818
C22	C23	1.379698
C22	H42	1.081557
C24	C26	1.387620
C24	C25	1.387211
C25	C27	1.387885
C25	H43	1.082474
C26	C28	1.384289
C26	H44	1.081884
C27	C29	1.385223
C27	H45	1.081947
C28	C29	1.388069
C28	H46	1.081899
C29	H47	1.081279

Total SCF energy

	Value	Units
Total Energy	-2149.91433836	Eh
Nuclear Repulsion	2831.25525068	Eh
Electronic Energy	-4981.16958905	Eh
One Electron Energy	-8575.55768459	Eh
Two Electron Energy	3594.38809554	Eh
Potential Energy	-4293.43501217	Eh
Kinetic Energy	2143.52067381	Eh
Virial Ratio	2.00298279
Dispersion correction	-0.022992412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.88488	-6.47302	-0.58814
y	-30.37748	29.31402	-1.06345
z	-3.86320	3.09025	-0.77295
μ [Debye]			3.66080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91433836	Eh
Final Single Point Energy	-2149.93733077
Nuclear Repulsion	2831.25525068	Eh
Dispersion correction	-0.022992412	Eh

Report data

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