Permethrin_cis_CONF83_gas

Title:	Permethrin_cis_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461088
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_CONF83_gas
Cl	-1.568973	-0.229276	-1.094526
Cl	-1.230538	0.932818	-3.716216
O	0.208747	1.813000	1.519427
O	0.135010	3.056971	-0.336368
O	1.144664	-3.261978	0.140657
C	-2.769177	3.731935	0.422807
C	-2.843917	2.426027	-0.291588
C	-1.874933	2.597868	0.875088
C	-3.906549	4.058889	1.362839
C	-2.210504	4.952576	-0.266951
C	-2.345814	2.257473	-1.673541
C	-0.423176	2.543910	0.596904
C	-1.797887	1.132356	-2.108571
C	1.578645	1.489656	1.259742
C	1.679852	0.363105	0.270478
C	1.414517	-0.934014	0.693549
C	1.968181	0.604594	-1.067229
C	1.449753	-1.980750	-0.216109
C	1.988903	-0.446515	-1.970639
C	1.738740	-1.742328	-1.551414
C	1.630363	-3.792708	1.297355
C	2.898319	-3.499258	1.785875
C	0.817563	-4.703133	1.959268
C	3.339795	-4.119309	2.944974
C	1.276578	-5.321829	3.111148
C	2.536332	-5.030763	3.613706
H	-3.693103	1.792704	-0.048275
H	-2.168112	2.100078	1.791821
H	-4.724481	4.539389	0.823004
H	-4.309701	3.168512	1.847273
H	-3.577705	4.742788	2.146991
H	-3.009712	5.460211	-0.810856
H	-1.819043	5.656518	0.468872
H	-1.408672	4.732859	-0.964547
H	-2.434807	3.079521	-2.372439
H	2.127168	2.368003	0.916875
H	1.979934	1.193671	2.228596
H	1.172478	-1.125367	1.732708
H	2.152268	1.614832	-1.404952
H	2.201378	-0.255548	-3.013833
H	1.753204	-2.568008	-2.250521
H	3.539551	-2.798736	1.266833
H	-0.165075	-4.924069	1.563371
H	4.327856	-3.890315	3.322151
H	0.639681	-6.032572	3.621082
H	2.889683	-5.511418	4.515818

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	1.713106
Cl2	C13	1.716456
O3	C12	1.335891
O3	C14	1.431296
O4	C12	1.202414
O5	C21	1.362178
O5	C18	1.364517
C6	C8	1.513386
C6	C9	1.511348
C6	C10	1.509253
C6	C7	1.490417
C7	C8	1.526300
C7	H27	1.086930
C7	C11	1.478618
C8	C12	1.479154
C8	H28	1.083581
C9	H31	1.091215
C9	H29	1.091474
C9	H30	1.090862
C10	H34	1.085288
C10	H32	1.091906
C10	H33	1.090968
C11	C13	1.324901
C11	H35	1.082655
C14	H37	1.089641
C14	H36	1.090839
C14	C15	1.502665
C15	C16	1.389931
C15	C17	1.389572
C16	H38	1.083997
C16	C18	1.387219
C17	C19	1.386149
C17	H39	1.080984
C18	C20	1.386866
C19	C20	1.384725
C19	H40	1.081604
C20	H41	1.081992
C21	C23	1.388397
C21	C22	1.390136
C22	C24	1.386678
C22	H42	1.082273
C23	C25	1.385751
C23	H43	1.082185
C24	H44	1.082111
C24	C26	1.386904
C25	C26	1.387178
C25	H45	1.082047
C26	H46	1.081523

Total SCF energy

	Value	Units
Total Energy	-1958.42081143	Eh
Nuclear Repulsion	2650.70541717	Eh
Electronic Energy	-4609.12622861	Eh
One Electron Energy	-7955.41607335	Eh
Two Electron Energy	3346.28984475	Eh
Potential Energy	-3911.07309684	Eh
Kinetic Energy	1952.65228540	Eh
Virial Ratio	2.00295420
Dispersion correction	-0.026912553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21286	-0.07495	-0.28781
y	11.63419	-11.22790	0.40628
z	20.95435	-20.12588	0.82847
μ [Debye]			2.45683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42081143	Eh
Final Single Point Energy	-1958.44772399
Nuclear Repulsion	2650.70541717	Eh
Dispersion correction	-0.026912553	Eh

Report data

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