Permethrin_trans_CONF45_gas

Title:	Permethrin_trans_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411142
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF45_gas
Cl	1.507709	0.180965	1.264781
Cl	4.172149	0.643606	0.291870
O	-1.431635	-2.051407	1.082245
O	-1.611360	-2.654832	-1.062957
O	-1.709966	2.630631	-0.926330
C	1.364756	-3.474910	-0.927363
C	1.360303	-1.985741	-1.099347
C	0.537924	-2.615573	0.002051
C	2.576676	-4.110643	-0.285758
C	0.737255	-4.342858	-1.991053
C	2.557227	-1.162250	-0.828501
C	-0.934414	-2.471211	-0.089352
C	2.705247	-0.243240	0.116847
C	-2.814155	-1.730032	1.114121
C	-3.165740	-0.489869	0.334319
C	-2.230869	0.514040	0.115447
C	-4.461741	-0.341394	-0.142096
C	-2.594427	1.650530	-0.595914
C	-4.818849	0.805533	-0.833150
C	-3.892112	1.806728	-1.064876
C	-0.632695	2.912303	-0.137002
C	-0.756689	3.118633	1.231297
C	0.595751	3.064769	-0.762462
C	0.360865	3.481602	1.967094
C	1.703924	3.434381	-0.015820
C	1.592939	3.641697	1.350142
H	0.775624	-1.636484	-1.947760
H	0.929758	-2.521076	1.006990
H	3.344017	-4.318949	-1.033722
H	3.025321	-3.479330	0.481312
H	2.306190	-5.059222	0.180357
H	0.356792	-5.269148	-1.557478
H	-0.084718	-3.858109	-2.508898
H	1.493498	-4.613594	-2.730116
H	3.399846	-1.305921	-1.496219
H	-3.415487	-2.572276	0.762902
H	-3.034568	-1.582903	2.172827
H	-1.214895	0.404374	0.471568
H	-5.189831	-1.128281	0.011428
H	-5.828424	0.917689	-1.205717
H	-4.158086	2.697811	-1.617667
H	-1.718519	3.008219	1.715905
H	0.674320	2.900854	-1.829094
H	0.262348	3.645533	3.032188
H	2.661579	3.548093	-0.505722
H	2.460865	3.921617	1.931165

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	1.712250
Cl2	C13	1.723058
O3	C14	1.419739
O3	C12	1.340188
O4	C12	1.199950
O5	C18	1.360898
O5	C21	1.364878
C6	C8	1.511926
C6	C9	1.511477
C6	C7	1.499074
C6	C10	1.509479
C7	H27	1.087950
C7	C8	1.511977
C7	C11	1.477878
C8	H28	1.082758
C8	C12	1.482219
C9	H31	1.090976
C9	H30	1.090062
C9	H29	1.091629
C10	H34	1.091520
C10	H33	1.085718
C10	H32	1.091216
C11	H35	1.084664
C11	C13	1.326715
C14	H37	1.091369
C14	C15	1.506555
C14	H36	1.092854
C15	C17	1.388753
C15	C16	1.389144
C16	H38	1.082152
C16	C18	1.389179
C17	H39	1.082994
C17	C19	1.385829
C18	C20	1.388636
C19	H40	1.081955
C19	C20	1.383810
C20	H41	1.081827
C21	C22	1.389312
C21	C23	1.386912
C22	C24	1.386388
C22	H42	1.082660
C23	C25	1.386411
C23	H43	1.082010
C24	C26	1.387179
C24	H44	1.082129
C25	H45	1.081683
C25	C26	1.386055
C26	H46	1.081313

Total SCF energy

	Value	Units
Total Energy	-1958.42037970	Eh
Nuclear Repulsion	2711.60950977	Eh
Electronic Energy	-4670.02988947	Eh
One Electron Energy	-8076.85969627	Eh
Two Electron Energy	3406.82980680	Eh
Potential Energy	-3911.05209434	Eh
Kinetic Energy	1952.63171464	Eh
Virial Ratio	2.00296455
Dispersion correction	-0.028217034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.45440	10.75268	0.29827
y	-16.31375	15.81265	-0.50110
z	-6.70458	7.08686	0.38229
μ [Debye]			1.77237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4203797	Eh
Final Single Point Energy	-1958.44859673
Nuclear Repulsion	2711.60950977	Eh
Dispersion correction	-0.028217034	Eh

Report data

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