Permethrin_cis_CONF57_gas

Title:	Permethrin_cis_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461071
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_CONF57_gas
Cl	-0.096786	0.963065	2.222261
Cl	-1.985833	-1.210032	2.004143
O	0.822628	2.711421	-0.971954
O	-0.790137	1.190858	-1.280392
O	1.811111	-2.630316	0.600426
C	-2.737531	3.403079	-0.325272
C	-2.281110	2.702980	0.910489
C	-1.253617	3.215070	-0.089030
C	-3.238776	4.820246	-0.168051
C	-3.459826	2.641810	-1.409802
C	-2.517644	1.259092	1.124037
C	-0.424481	2.249347	-0.843417
C	-1.647750	0.449212	1.709872
C	1.795110	1.817545	-1.520634
C	2.273880	0.846187	-0.479501
C	1.818744	-0.466263	-0.481605
C	3.136567	1.280679	0.519568
C	2.236612	-1.342486	0.511916
C	3.541448	0.400613	1.510703
C	3.100341	-0.911052	1.510436
C	1.267341	-3.250318	-0.489980
C	-0.043962	-3.689872	-0.411056
C	2.027152	-3.486956	-1.628087
C	-0.595563	-4.384703	-1.477462
C	1.461835	-4.173325	-2.690874
C	0.151655	-4.625982	-2.619934
H	-2.306487	3.287805	1.826735
H	-0.714106	4.100573	0.225100
H	-2.716675	5.355758	0.625960
H	-3.104943	5.384358	-1.092410
H	-4.302951	4.826465	0.074162
H	-4.531256	2.635226	-1.199336
H	-3.321054	3.134032	-2.373598
H	-3.126922	1.613874	-1.517219
H	-3.465704	0.836903	0.814168
H	1.398004	1.300722	-2.395596
H	2.609250	2.464245	-1.847221
H	1.117254	-0.785989	-1.240797
H	3.489778	2.304358	0.524778
H	4.214110	0.734596	2.289692
H	3.412867	-1.603801	2.280611
H	-0.621515	-3.485554	0.480142
H	3.052165	-3.141998	-1.677484
H	-1.618592	-4.731319	-1.414783
H	2.052700	-4.360752	-3.577749
H	-0.282861	-5.165151	-3.450865

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	1.712331
Cl2	C13	1.718716
O3	C14	1.430310
O3	C12	1.336157
O4	C12	1.202103
O5	C21	1.367141
O5	C18	1.359188
C6	C8	1.514318
C6	C9	1.511399
C6	C10	1.509121
C6	C7	1.491832
C7	C8	1.522175
C7	H27	1.087277
C7	C11	1.478636
C8	H28	1.083451
C8	C12	1.479590
C9	H30	1.091134
C9	H29	1.090787
C9	H31	1.091409
C10	H32	1.091926
C10	H33	1.091074
C10	H34	1.085825
C11	H35	1.083088
C11	C13	1.325075
C14	C15	1.502237
C14	H37	1.089818
C14	H36	1.091035
C15	C17	1.389659
C15	C16	1.389129
C16	H38	1.081982
C16	C18	1.389052
C17	C19	1.385927
C17	H39	1.082915
C18	C20	1.388958
C19	H40	1.082055
C19	C20	1.383850
C20	H41	1.082009
C21	C22	1.385263
C21	C23	1.388740
C22	H42	1.081456
C22	C24	1.387183
C23	H43	1.082630
C23	C25	1.385714
C24	H44	1.081970
C24	C26	1.386287
C25	C26	1.387985
C25	H45	1.082034
C26	H46	1.081644

Total SCF energy

	Value	Units
Total Energy	-1958.42114717	Eh
Nuclear Repulsion	2715.13587906	Eh
Electronic Energy	-4673.55702623	Eh
One Electron Energy	-8084.53707155	Eh
Two Electron Energy	3410.98004532	Eh
Potential Energy	-3911.06638170	Eh
Kinetic Energy	1952.64523454	Eh
Virial Ratio	2.00295799
Dispersion correction	-0.027549332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.49299	5.24365	-0.24934
y	13.67329	-12.71392	0.95937
z	-18.73686	18.31769	-0.41917
μ [Debye]			2.73556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42114717	Eh
Final Single Point Energy	-1958.4486965
Nuclear Repulsion	2715.13587906	Eh
Dispersion correction	-0.027549332	Eh

Report data

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