Permethrin_cis_CONF92_gas

Title:	Permethrin_cis_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418087
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF92_gas
Cl	-1.597317	-0.238405	-1.080631
Cl	-1.229369	0.924392	-3.698467
O	0.201397	1.831609	1.528546
O	0.127127	3.077462	-0.326756
O	1.081754	-3.260533	0.216035
C	-2.784341	3.740568	0.425398
C	-2.847586	2.429614	-0.281511
C	-1.881739	2.617256	0.886714
C	-3.926683	4.062434	1.361398
C	-2.235494	4.962512	-0.270053
C	-2.343147	2.257829	-1.660440
C	-0.430200	2.564946	0.607455
C	-1.806055	1.126621	-2.094195
C	1.567783	1.497834	1.264813
C	1.654888	0.357822	0.289850
C	1.380592	-0.931413	0.730002
C	1.938562	0.579025	-1.052757
C	1.401421	-1.989511	-0.166684
C	1.948388	-0.483600	-1.942648
C	1.689123	-1.772183	-1.505486
C	1.644885	-3.803699	1.330972
C	2.939398	-3.508275	1.742281
C	0.879993	-4.726208	2.032756
C	3.456853	-4.140033	2.863091
C	1.414299	-5.355440	3.145359
C	2.701804	-5.062843	3.571001
H	-3.691336	1.789943	-0.036330
H	-2.172429	2.123681	1.806340
H	-3.604778	4.750142	2.144948
H	-4.745720	4.536262	0.817479
H	-4.325604	3.170342	1.846141
H	-1.428929	4.746354	-0.963260
H	-3.038112	5.458614	-0.819802
H	-1.854034	5.674362	0.463576
H	-2.415981	3.082766	-2.357661
H	2.118650	2.368352	0.905937
H	1.974272	1.211746	2.234563
H	1.141889	-1.109798	1.772272
H	2.127881	1.583500	-1.404668
H	2.159698	-0.307748	-2.988729
H	1.695431	-2.607232	-2.193471
H	3.543636	-2.798420	1.192604
H	-0.124660	-4.947994	1.697405
H	4.465904	-3.910010	3.179217
H	0.814336	-6.075186	3.686463
H	3.113735	-5.551739	4.443260

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	1.712945
Cl2	C13	1.716727
O3	C12	1.336079
O3	C14	1.431074
O4	C12	1.202512
O5	C21	1.362068
O5	C18	1.365342
C6	C8	1.513054
C6	C9	1.511502
C6	C10	1.509315
C6	C7	1.490745
C7	C8	1.527357
C7	H27	1.086833
C7	C11	1.478315
C8	C12	1.479083
C8	H28	1.083434
C9	H29	1.091108
C9	H30	1.091413
C9	H31	1.090845
C10	H32	1.085268
C10	H33	1.092033
C10	H34	1.091079
C11	C13	1.325233
C11	H35	1.082563
C14	H37	1.089722
C14	H36	1.090893
C14	C15	1.502587
C15	C16	1.389640
C15	C17	1.389962
C16	H38	1.084033
C16	C18	1.387102
C17	C19	1.386064
C17	H39	1.081043
C18	C20	1.386504
C19	C20	1.385199
C19	H40	1.081601
C20	H41	1.081975
C21	C23	1.388734
C21	C22	1.390041
C22	C24	1.386756
C22	H42	1.082193
C23	C25	1.385388
C23	H43	1.082117
C24	H44	1.082141
C24	C26	1.386656
C25	C26	1.387247
C25	H45	1.082027
C26	H46	1.081454

Total SCF energy

	Value	Units
Total Energy	-1958.42094938	Eh
Nuclear Repulsion	2648.61485479	Eh
Electronic Energy	-4607.03580417	Eh
One Electron Energy	-7951.21285069	Eh
Two Electron Energy	3344.17704652	Eh
Potential Energy	-3911.07053456	Eh
Kinetic Energy	1952.64958517	Eh
Virial Ratio	2.00295566
Dispersion correction	-0.026937074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05820	-0.32656	-0.26835
y	11.59960	-11.17930	0.42030
z	20.73288	-19.93601	0.79688
μ [Debye]			2.38940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42094938	Eh
Final Single Point Energy	-1958.44788646
Nuclear Repulsion	2648.61485479	Eh
Dispersion correction	-0.026937074	Eh

Report data

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