Permethrin_cis_CONF11_gas

Title:	Permethrin_cis_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460976
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF11_gas
Cl	-0.326218	1.487856	2.822399
Cl	-1.463695	-1.119863	2.317249
O	0.836314	2.733552	-1.111076
O	-0.615271	1.059190	-1.401069
O	2.332956	-2.811130	-0.259955
C	-2.818775	3.056334	-0.584189
C	-2.267545	2.524159	0.695911
C	-1.323131	3.097013	-0.360772
C	-3.505696	4.401342	-0.513003
C	-3.444730	2.135588	-1.603415
C	-2.250736	1.081778	1.011131
C	-0.373259	2.173210	-1.018600
C	-1.458229	0.553198	1.933110
C	1.894572	1.899108	-1.585237
C	2.252146	0.836774	-0.584339
C	2.124590	-0.503407	-0.915177
C	2.685144	1.196417	0.687523
C	2.415231	-1.481301	0.027049
C	2.984466	0.214934	1.617275
C	2.843592	-1.126357	1.296746
C	1.255837	-3.314481	-0.928793
C	1.474175	-4.471866	-1.665297
C	-0.014596	-2.755441	-0.856889
C	0.416763	-5.073713	-2.327171
C	-1.060432	-3.366596	-1.532086
C	-0.855579	-4.523340	-2.268568
H	-2.370596	3.166683	1.565439
H	-0.904466	4.068851	-0.127922
H	-4.559732	4.280553	-0.256937
H	-3.057429	5.054199	0.236992
H	-3.452915	4.915212	-1.474133
H	-4.497220	1.981380	-1.357685
H	-3.404622	2.590189	-2.594386
H	-2.963212	1.165525	-1.675052
H	-2.916148	0.413109	0.481101
H	1.634915	1.455506	-2.548736
H	2.727785	2.584341	-1.742358
H	1.769820	-0.781990	-1.899631
H	2.779865	2.241509	0.954374
H	3.316556	0.493057	2.608627
H	3.060719	-1.898512	2.022796
H	2.469593	-4.894363	-1.707987
H	-0.197098	-1.853859	-0.288060
H	0.592498	-5.976531	-2.897272
H	-2.047436	-2.926894	-1.474345
H	-1.678632	-4.992226	-2.790560

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	C13	1.716354
Cl2	C13	1.716603
O3	C14	1.428648
O3	C12	1.336264
O4	C12	1.202453
O5	C18	1.362933
O5	C21	1.364145
C6	C10	1.509442
C6	C8	1.512786
C6	C9	1.511944
C6	C7	1.491885
C7	C8	1.528613
C7	H27	1.086064
C7	C11	1.476519
C8	H28	1.083498
C8	C12	1.479326
C9	H31	1.091155
C9	H30	1.090714
C9	H29	1.091399
C10	H33	1.091006
C10	H34	1.085363
C10	H32	1.091741
C11	C13	1.325711
C11	H35	1.082046
C14	C15	1.502734
C14	H37	1.090172
C14	H36	1.092032
C15	C17	1.390850
C15	C16	1.386293
C16	H38	1.082876
C16	C18	1.388718
C17	C19	1.384681
C17	H39	1.082774
C18	C20	1.386221
C19	H40	1.081857
C19	C20	1.386234
C20	H41	1.081904
C21	C23	1.389855
C21	C22	1.389118
C22	H42	1.082212
C22	C24	1.385069
C23	H43	1.081538
C23	C25	1.386786
C24	H44	1.082117
C24	C26	1.387515
C25	C26	1.386516
C25	H45	1.082058
C26	H46	1.081548

Total SCF energy

	Value	Units
Total Energy	-1958.42186387	Eh
Nuclear Repulsion	2707.36168145	Eh
Electronic Energy	-4665.78354532	Eh
One Electron Energy	-8068.62687600	Eh
Two Electron Energy	3402.84333069	Eh
Potential Energy	-3911.05365510	Eh
Kinetic Energy	1952.63179123	Eh
Virial Ratio	2.00296527
Dispersion correction	-0.027902846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.39263	8.89193	-0.50070
y	9.98163	-8.79941	1.18221
z	-21.34991	21.05974	-0.29018
μ [Debye]			3.34566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42186387	Eh
Final Single Point Energy	-1958.44976671
Nuclear Repulsion	2707.36168145	Eh
Dispersion correction	-0.027902846	Eh

Report data

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