Permethrin_cis_CONF159_gas

Title:	Permethrin_cis_CONF159_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461003
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_CONF159_gas
Cl	-5.280571	3.999711	0.425648
Cl	-5.579032	1.339051	1.491564
O	0.988450	2.384957	1.004128
O	-0.644397	0.863865	0.908375
O	3.022962	-3.150930	0.931956
C	-1.543300	2.641807	-1.524019
C	-2.395035	3.065481	-0.361984
C	-0.884578	2.982450	-0.203157
C	-1.350584	3.657089	-2.625646
C	-1.581689	1.221982	-2.033116
C	-3.315061	2.148917	0.324185
C	-0.216089	1.949184	0.618365
C	-4.551830	2.461846	0.690577
C	1.813105	1.456900	1.700863
C	2.379116	0.400954	0.792284
C	2.414787	-0.917257	1.212800
C	2.904269	0.742020	-0.452154
C	2.992491	-1.895477	0.411058
C	3.460401	-0.241255	-1.251012
C	3.516938	-1.563453	-0.830710
C	3.273116	-4.219633	0.115268
C	4.454298	-4.923072	0.287371
C	2.338380	-4.622223	-0.828958
C	4.696971	-6.048870	-0.486969
C	2.594884	-5.743676	-1.601881
C	3.771885	-6.460617	-1.433964
H	-2.750415	4.088139	-0.413859
H	-0.380991	3.941639	-0.175063
H	-1.332698	4.678888	-2.244521
H	-0.411301	3.482919	-3.153501
H	-2.160093	3.590272	-3.354421
H	-2.405421	1.111412	-2.740154
H	-0.656437	0.987550	-2.561916
H	-1.707752	0.474768	-1.255639
H	-2.976954	1.150139	0.560429
H	2.615386	2.066270	2.119115
H	1.270063	1.001297	2.531531
H	1.987779	-1.203005	2.166482
H	2.880255	1.768359	-0.795292
H	3.871019	0.020201	-2.217739
H	3.968337	-2.314723	-1.464610
H	5.169248	-4.593641	1.030051
H	1.417142	-4.066235	-0.948894
H	5.615594	-6.603808	-0.348941
H	1.865884	-6.062691	-2.335150
H	3.963719	-7.338550	-2.035973

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	1.722289
Cl2	C13	1.719707
O3	C14	1.423652
O3	C12	1.337769
O4	C12	1.202277
O5	C21	1.368094
O5	C18	1.359568
C6	C9	1.510470
C6	C7	1.501758
C6	C8	1.514803
C6	C10	1.508826
C7	H27	1.083889
C7	C8	1.521052
C7	C11	1.468797
C8	H28	1.083712
C8	C12	1.479667
C9	H29	1.090710
C9	H30	1.091430
C9	H31	1.091276
C10	H33	1.091182
C10	H32	1.091175
C10	H34	1.085675
C11	H35	1.080595
C11	C13	1.327315
C14	C15	1.503631
C14	H36	1.090835
C14	H37	1.092006
C15	C16	1.384119
C15	C17	1.393104
C16	C18	1.390484
C16	H38	1.083281
C17	C19	1.383577
C17	H39	1.082447
C18	C20	1.388262
C19	H40	1.082371
C19	C20	1.388545
C20	H41	1.081664
C21	C22	1.385510
C21	C23	1.388299
C22	C24	1.387773
C22	H42	1.082244
C23	C25	1.385951
C23	H43	1.082676
C24	H44	1.082070
C24	C26	1.386405
C25	C26	1.388356
C25	H45	1.082079
C26	H46	1.081657

Total SCF energy

	Value	Units
Total Energy	-1958.42498250	Eh
Nuclear Repulsion	2432.74725029	Eh
Electronic Energy	-4391.17223278	Eh
One Electron Energy	-7518.84016078	Eh
Two Electron Energy	3127.66792800	Eh
Potential Energy	-3911.03600949	Eh
Kinetic Energy	1952.61102699	Eh
Virial Ratio	2.00297753
Dispersion correction	-0.021961681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.80139	-32.56368	1.23771
y	-11.57108	11.67148	0.10040
z	-19.31983	18.36027	-0.95955
μ [Debye]			3.98888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4249825	Eh
Final Single Point Energy	-1958.44694418
Nuclear Repulsion	2432.74725029	Eh
Dispersion correction	-0.021961681	Eh

Report data

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