Permethrin_trans_CONF94_gas

Title:	Permethrin_trans_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461271
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF94_gas
Cl	2.850527	-1.755514	2.607449
Cl	2.515854	-4.585352	3.056276
O	-1.470330	-1.601550	-1.667360
O	0.209252	-0.131009	-1.525801
O	-2.644742	3.766829	0.556058
C	2.065481	-2.612215	-1.756837
C	1.797186	-2.385228	-0.298345
C	0.637987	-2.475043	-1.280085
C	2.472805	-3.985713	-2.237172
C	2.744900	-1.505628	-2.527109
C	1.952950	-3.441386	0.708167
C	-0.186221	-1.264975	-1.502889
C	2.382632	-3.272254	1.952985
C	-2.401850	-0.531134	-1.803335
C	-2.548439	0.269772	-0.539344
C	-2.510140	1.653980	-0.600127
C	-2.735255	-0.364059	0.684122
C	-2.642842	2.405511	0.560358
C	-2.872717	0.393598	1.835554
C	-2.821619	1.777570	1.783827
C	-1.830492	4.471226	-0.281590
C	-2.316868	5.687913	-0.740652
C	-0.552963	4.047682	-0.629588
C	-1.520979	6.484545	-1.547752
C	0.226719	4.851595	-1.447045
C	-0.248356	6.069421	-1.910260
H	2.006851	-1.378894	0.045526
H	0.070433	-3.398503	-1.255922
H	1.922326	-4.793488	-1.756013
H	2.299020	-4.074042	-3.310472
H	3.535592	-4.154966	-2.057476
H	2.448816	-1.528851	-3.577397
H	2.521061	-0.516239	-2.139822
H	3.825900	-1.648852	-2.485879
H	1.688450	-4.453840	0.429302
H	-2.122675	0.117268	-2.637130
H	-3.340850	-1.022462	-2.060751
H	-2.353863	2.144061	-1.553170
H	-2.764371	-1.444542	0.742517
H	-3.012434	-0.097163	2.789597
H	-2.918169	2.373397	2.681706
H	-3.312220	6.003833	-0.456932
H	-0.165043	3.100507	-0.277124
H	-1.904079	7.433186	-1.900078
H	1.219604	4.517823	-1.718058
H	0.368663	6.690121	-2.545552

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	1.716901
Cl2	C13	1.720240
O3	C12	1.337636
O3	C14	1.425486
O4	C12	1.201167
O5	C21	1.364123
O5	C18	1.361326
C6	C7	1.500235
C6	C8	1.511240
C6	C9	1.511003
C6	C10	1.509789
C7	H27	1.083935
C7	C8	1.521717
C7	C11	1.467242
C8	H28	1.084195
C8	C12	1.480954
C9	H30	1.090860
C9	H31	1.091079
C9	H29	1.089514
C10	H33	1.085811
C10	H34	1.091226
C10	H32	1.091471
C11	C13	1.327706
C11	H35	1.082954
C14	H36	1.092510
C14	H37	1.090590
C14	C15	1.503533
C15	C16	1.386071
C15	C17	1.390507
C16	C18	1.388933
C16	H38	1.083002
C17	H39	1.082451
C17	C19	1.385184
C18	C20	1.386776
C19	C20	1.385881
C19	H40	1.081927
C20	H41	1.081905
C21	C23	1.390170
C21	C22	1.388390
C22	C24	1.385450
C22	H42	1.082141
C23	H43	1.082522
C23	C25	1.386512
C24	H44	1.082044
C24	C26	1.386834
C25	H45	1.081976
C25	C26	1.386854
C26	H46	1.081470

Total SCF energy

	Value	Units
Total Energy	-1958.42565649	Eh
Nuclear Repulsion	2489.58834521	Eh
Electronic Energy	-4448.01400170	Eh
One Electron Energy	-7632.49101288	Eh
Two Electron Energy	3184.47701118	Eh
Potential Energy	-3911.05054951	Eh
Kinetic Energy	1952.62489302	Eh
Virial Ratio	2.00297075
Dispersion correction	-0.022030277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.11490	6.98016	-0.13474
y	11.87649	-12.54262	-0.66613
z	-29.10798	28.16070	-0.94727
μ [Debye]			2.96336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42565649	Eh
Final Single Point Energy	-1958.44768676
Nuclear Repulsion	2489.58834521	Eh
Dispersion correction	-0.022030277	Eh

Report data

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