Permethrin_trans_CONF121_gas

Title:	Permethrin_trans_CONF121_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418044
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_CONF121_gas
Cl	4.677251	-2.630954	-2.392258
Cl	5.098996	-5.153289	-1.055647
O	-0.374869	-1.197639	1.588837
O	0.789569	-0.079106	0.039868
O	-3.048948	3.809874	-0.199313
C	0.469771	-2.878647	-1.404067
C	1.888213	-2.642713	-0.963519
C	0.762163	-2.473108	0.026030
C	-0.016762	-4.292668	-1.612378
C	-0.142334	-1.892727	-2.368994
C	2.838234	-3.749835	-0.781278
C	0.425213	-1.117559	0.518230
C	4.041132	-3.827020	-1.336871
C	-0.906724	0.028550	2.075652
C	-1.964985	0.588360	1.165131
C	-1.995792	1.949527	0.906167
C	-2.930159	-0.242808	0.604258
C	-3.000417	2.483115	0.107702
C	-3.911039	0.295020	-0.212177
C	-3.959968	1.658680	-0.458448
C	-2.780821	4.735429	0.767242
C	-2.030548	5.843143	0.401043
C	-3.276652	4.616275	2.060603
C	-1.777061	6.836526	1.334596
C	-3.007698	5.612478	2.985709
C	-2.257651	6.724654	2.630719
H	2.319934	-1.713068	-1.316906
H	0.628705	-3.260792	0.760113
H	-1.106466	-4.327672	-1.570454
H	0.290919	-4.662436	-2.591854
H	0.359011	-4.990692	-0.864939
H	0.262137	-0.889155	-2.265950
H	0.041086	-2.222573	-3.392833
H	-1.223292	-1.832356	-2.228312
H	2.549633	-4.573260	-0.139387
H	-1.335329	-0.224183	3.046653
H	-0.113390	0.761141	2.239864
H	-1.226989	2.594064	1.315254
H	-2.914502	-1.307439	0.798546
H	-4.659095	-0.351209	-0.652336
H	-4.729734	2.085563	-1.087451
H	-1.654553	5.921451	-0.610578
H	-3.870969	3.756555	2.342576
H	-1.191862	7.699542	1.045690
H	-3.394817	5.518339	3.991817
H	-2.052640	7.498840	3.357459

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	1.717284
Cl2	C13	1.719637
O3	C14	1.422462
O3	C12	1.338934
O4	C12	1.199988
O5	C21	1.364834
O5	C18	1.362682
C6	C9	1.509822
C6	C7	1.503903
C6	C8	1.514969
C6	C10	1.509237
C7	C11	1.470194
C7	H27	1.084207
C7	C8	1.508629
C8	C12	1.480983
C8	H28	1.084959
C9	H30	1.091224
C9	H29	1.091072
C9	H31	1.089545
C10	H32	1.086909
C10	H33	1.091186
C10	H34	1.091745
C11	H35	1.083210
C11	C13	1.327255
C14	H37	1.092261
C14	C15	1.504112
C14	H36	1.091063
C15	C16	1.385925
C15	C17	1.391754
C16	H38	1.083438
C16	C18	1.389796
C17	H39	1.082327
C17	C19	1.384901
C18	C20	1.385986
C19	C20	1.386583
C19	H40	1.082100
C20	H41	1.081857
C21	C23	1.390262
C21	C22	1.387098
C22	C24	1.386574
C22	H42	1.082073
C23	C25	1.385849
C23	H43	1.082516
C24	H44	1.081999
C24	C26	1.386873
C25	C26	1.387632
C25	H45	1.082117
C26	H46	1.081455

Total SCF energy

	Value	Units
Total Energy	-1958.42559267	Eh
Nuclear Repulsion	2424.83369098	Eh
Electronic Energy	-4383.25928365	Eh
One Electron Energy	-7502.83731485	Eh
Two Electron Energy	3119.57803119	Eh
Potential Energy	-3911.05061180	Eh
Kinetic Energy	1952.62501913	Eh
Virial Ratio	2.00297065
Dispersion correction	-0.022333132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.70110	33.68510	-1.01600
y	16.06685	-16.39530	-0.32845
z	7.50556	-6.83592	0.66963
μ [Debye]			3.20361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42559267	Eh
Final Single Point Energy	-1958.44792581
Nuclear Repulsion	2424.83369098	Eh
Dispersion correction	-0.022333132	Eh

Report data

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