Permethrin_trans_CONF4_gas

Title:	Permethrin_trans_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417964
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_CONF4_gas
Cl	3.656069	-0.136747	-1.651342
Cl	4.434729	0.752987	0.982193
O	-2.089485	-2.249134	0.915202
O	-1.459330	-2.001427	-1.219618
O	-2.367970	2.760383	0.775026
C	1.282601	-3.089561	-0.158230
C	1.326694	-1.590984	-0.218321
C	0.187058	-2.274936	0.499794
C	2.226015	-3.800925	0.782318
C	1.027149	-3.851644	-1.434883
C	2.304650	-0.813604	0.563050
C	-1.177306	-2.162348	-0.063897
C	3.332834	-0.163868	0.036391
C	-3.445228	-2.028440	0.562522
C	-3.752371	-0.581889	0.276948
C	-2.903976	0.431949	0.690814
C	-4.927630	-0.257474	-0.393016
C	-3.208062	1.754266	0.395478
C	-5.244214	1.066835	-0.642833
C	-4.380358	2.083641	-0.262788
C	-1.057215	2.703642	0.395362
C	-0.639236	2.083623	-0.777191
C	-0.138376	3.340957	1.218305
C	0.704289	2.115150	-1.118489
C	1.200221	3.366213	0.860037
C	1.629682	2.754512	-0.308002
H	1.061731	-1.167189	-1.181443
H	0.220572	-2.256766	1.583904
H	3.213383	-3.899488	0.328658
H	2.353084	-3.280020	1.730944
H	1.857924	-4.803593	1.004420
H	1.978025	-4.063630	-1.926581
H	0.544298	-4.807810	-1.224606
H	0.401484	-3.306927	-2.136530
H	2.187541	-0.755254	1.638269
H	-3.730697	-2.646087	-0.292741
H	-4.015772	-2.371706	1.427198
H	-1.990953	0.211478	1.229112
H	-5.594276	-1.042772	-0.728417
H	-6.160439	1.311687	-1.163274
H	-4.604206	3.119479	-0.479757
H	-1.347829	1.582345	-1.423518
H	-0.479696	3.817614	2.127907
H	1.027792	1.634102	-2.032259
H	1.912815	3.864573	1.503883
H	2.674787	2.776070	-0.584095

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	1.718621
Cl2	C13	1.717363
O3	C14	1.418142
O3	C12	1.340984
O4	C12	1.200468
O5	C21	1.365812
O5	C18	1.364582
C6	C7	1.500429
C6	C9	1.510198
C6	C10	1.508598
C6	C8	1.515528
C7	C11	1.473519
C7	H27	1.085086
C7	C8	1.510712
C8	H28	1.084780
C8	C12	1.480511
C9	H30	1.089670
C9	H29	1.091063
C9	H31	1.090946
C10	H32	1.091270
C10	H34	1.086500
C10	H33	1.091611
C11	C13	1.325401
C11	H35	1.083151
C14	C15	1.506121
C14	H37	1.091337
C14	H36	1.092911
C15	C16	1.385253
C15	C17	1.391162
C16	C18	1.388601
C16	H38	1.082582
C17	H39	1.083330
C17	C19	1.384351
C18	C20	1.384225
C19	C20	1.387291
C19	H40	1.081795
C20	H41	1.081732
C21	C23	1.388406
C21	C22	1.390687
C22	H42	1.082184
C22	C24	1.386556
C23	H43	1.082163
C23	C25	1.385942
C24	C26	1.386371
C24	H44	1.082145
C25	H45	1.081985
C25	C26	1.386698
C26	H46	1.081174

Total SCF energy

	Value	Units
Total Energy	-1958.42511892	Eh
Nuclear Repulsion	2663.08287844	Eh
Electronic Energy	-4621.50799736	Eh
One Electron Energy	-7979.40874379	Eh
Two Electron Energy	3357.90074643	Eh
Potential Energy	-3911.05216680	Eh
Kinetic Energy	1952.62704788	Eh
Virial Ratio	2.00296937
Dispersion correction	-0.027960971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.73194	18.40472	-0.32721
y	-15.72553	14.81397	-0.91156
z	0.58826	-0.09890	0.48937
μ [Debye]			2.75816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42511892	Eh
Final Single Point Energy	-1958.45307989
Nuclear Repulsion	2663.08287844	Eh
Dispersion correction	-0.027960971	Eh

Report data

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