Permethrin_cis_CONF48_gas

Title:	Permethrin_cis_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411298
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_CONF48_gas
Cl	0.059297	1.278834	2.169650
Cl	-1.670094	-1.030484	2.088362
O	0.786654	2.616578	-1.275987
O	-0.882937	1.140540	-1.467226
O	1.485804	-2.584995	0.722850
C	-2.752800	3.388759	-0.497376
C	-2.193962	2.774663	0.741173
C	-1.252846	3.232356	-0.368906
C	-3.257132	4.809251	-0.384830
C	-3.553863	2.560112	-1.471922
C	-2.365607	1.339899	1.053093
C	-0.472816	2.208809	-1.097614
C	-1.451649	0.625720	1.693861
C	1.713835	1.651311	-1.782335
C	2.174953	0.730289	-0.688031
C	1.618758	-0.535492	-0.549181
C	3.124838	1.172554	0.226001
C	2.022653	-1.355511	0.497172
C	3.515328	0.350079	1.269998
C	2.972719	-0.916250	1.408385
C	1.024532	-3.344557	-0.312254
C	1.784542	-3.570713	-1.453879
C	-0.214746	-3.947970	-0.161381
C	1.291458	-4.405864	-2.443890
C	-0.691111	-4.790198	-1.154188
C	0.055938	-5.020807	-2.299639
H	-2.156612	3.414503	1.619179
H	-0.698914	4.139034	-0.156665
H	-4.297960	4.821512	-0.057149
H	-2.679004	5.395776	0.330284
H	-3.205224	5.316944	-1.349248
H	-4.604594	2.564391	-1.174563
H	-3.497153	2.993190	-2.471801
H	-3.223412	1.528896	-1.545372
H	-3.282331	0.842649	0.762848
H	1.280131	1.096365	-2.615469
H	2.546191	2.242563	-2.163216
H	0.854982	-0.864147	-1.241658
H	3.557535	2.159950	0.122624
H	4.255586	0.692006	1.981203
H	3.272754	-1.564875	2.220670
H	2.755575	-3.105230	-1.565502
H	-0.794400	-3.757263	0.731896
H	1.885470	-4.583632	-3.331108
H	-1.655885	-5.264403	-1.030622
H	-0.320605	-5.674920	-3.074447

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	1.713444
Cl2	C13	1.716497
O3	C14	1.431011
O3	C12	1.335798
O4	C12	1.202502
O5	C18	1.360429
O5	C21	1.364238
C6	C10	1.509337
C6	C8	1.513548
C6	C9	1.511560
C6	C7	1.491113
C7	C8	1.525601
C7	H27	1.087053
C7	C11	1.478277
C8	H28	1.083491
C8	C12	1.478888
C9	H31	1.091123
C9	H30	1.090702
C9	H29	1.091260
C10	H33	1.091114
C10	H32	1.092006
C10	H34	1.085357
C11	H35	1.082535
C11	C13	1.325124
C14	H37	1.089709
C14	C15	1.502802
C14	H36	1.090952
C15	C16	1.389544
C15	C17	1.390444
C16	H38	1.082078
C16	C18	1.389394
C17	H39	1.082989
C17	C19	1.385235
C18	C20	1.387763
C19	H40	1.081993
C19	C20	1.384617
C20	H41	1.081916
C21	C23	1.386607
C21	C22	1.389989
C22	H42	1.082608
C22	C24	1.385904
C23	H43	1.081809
C23	C25	1.386340
C24	C26	1.387614
C24	H44	1.082408
C25	H45	1.082094
C25	C26	1.386838
C26	H46	1.081654

Total SCF energy

	Value	Units
Total Energy	-1958.42096367	Eh
Nuclear Repulsion	2722.84776872	Eh
Electronic Energy	-4681.26873239	Eh
One Electron Energy	-8099.96015603	Eh
Two Electron Energy	3418.69142365	Eh
Potential Energy	-3911.06502750	Eh
Kinetic Energy	1952.64406383	Eh
Virial Ratio	2.00295850
Dispersion correction	-0.027965390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.88458	6.72044	-0.16414
y	11.16714	-10.26136	0.90579
z	-19.34534	18.92008	-0.42526
μ [Debye]			2.57744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42096367	Eh
Final Single Point Energy	-1958.44892906
Nuclear Repulsion	2722.84776872	Eh
Dispersion correction	-0.027965390	Eh

Report data

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