Permethrin_trans_CONF17_gas

Title:	Permethrin_trans_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411200
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_CONF17_gas
Cl	3.388000	-4.372998	0.155413
Cl	5.210872	-3.359194	-1.836359
O	-1.428443	-0.610968	-1.677729
O	-1.072887	-2.041375	0.014499
O	-2.986635	2.784932	1.768613
C	1.547712	-0.285660	0.213501
C	1.838948	-1.668666	-0.295574
C	0.756304	-0.842809	-0.953591
C	2.489619	0.849534	-0.108822
C	0.922908	-0.155662	1.580982
C	3.062249	-1.982531	-1.043322
C	-0.655915	-1.258626	-0.794603
C	3.781206	-3.091384	-0.918102
C	-2.832077	-0.806072	-1.619262
C	-3.533172	0.286649	-0.855266
C	-2.875229	1.059848	0.089652
C	-4.889607	0.492689	-1.084840
C	-3.572985	2.033693	0.793666
C	-5.578423	1.457067	-0.368808
C	-4.925305	2.239673	0.569366
C	-1.693877	3.199323	1.650771
C	-0.924002	3.201417	2.806203
C	-1.163308	3.663686	0.452490
C	0.377957	3.675187	2.762691
C	0.142815	4.127477	0.422279
C	0.919919	4.136060	1.572101
H	1.462539	-2.467453	0.332918
H	0.986567	-0.397687	-1.915221
H	3.345603	0.841480	0.568120
H	2.873105	0.815389	-1.128110
H	1.976094	1.804083	0.014484
H	0.247343	-0.972811	1.821134
H	1.707277	-0.140348	2.339372
H	0.372152	0.783534	1.667183
H	3.422736	-1.257657	-1.762538
H	-3.177991	-0.813015	-2.653951
H	-3.067880	-1.777966	-1.180081
H	-1.822094	0.916580	0.289540
H	-5.410077	-0.102624	-1.825448
H	-6.633295	1.612789	-0.551508
H	-5.452728	3.001768	1.127165
H	-1.352614	2.838370	3.730919
H	-1.763276	3.670741	-0.448186
H	0.972429	3.676810	3.666583
H	0.551803	4.493365	-0.510432
H	1.936759	4.503163	1.540662

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	1.717434
Cl2	C13	1.720135
O3	C14	1.418334
O3	C12	1.340213
O4	C12	1.200503
O5	C18	1.363337
O5	C21	1.362655
C6	C7	1.502225
C6	C10	1.509067
C6	C8	1.516194
C6	C9	1.509883
C7	H27	1.083857
C7	C11	1.467686
C7	C8	1.512331
C8	H28	1.084383
C8	C12	1.480724
C9	H29	1.091340
C9	H30	1.089576
C9	H31	1.090906
C10	H32	1.087103
C10	H33	1.091157
C10	H34	1.092178
C11	C13	1.327454
C11	H35	1.082897
C14	H37	1.092273
C14	H36	1.091002
C14	C15	1.506407
C15	C17	1.391069
C15	C16	1.386938
C16	H38	1.081469
C16	C18	1.389559
C17	C19	1.384628
C17	H39	1.083414
C18	C20	1.386185
C19	C20	1.385354
C19	H40	1.081843
C20	H41	1.081713
C21	C22	1.388429
C21	C23	1.390329
C22	H42	1.081948
C22	C24	1.386163
C23	H43	1.082233
C23	C25	1.386352
C24	C26	1.386950
C24	H44	1.081860
C25	H45	1.082171
C25	C26	1.387824
C26	H46	1.081534

Total SCF energy

	Value	Units
Total Energy	-1958.42634858	Eh
Nuclear Repulsion	2545.68011482	Eh
Electronic Energy	-4504.10646340	Eh
One Electron Energy	-7744.17933651	Eh
Two Electron Energy	3240.07287312	Eh
Potential Energy	-3911.03894478	Eh
Kinetic Energy	1952.61259621	Eh
Virial Ratio	2.00297742
Dispersion correction	-0.025607496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.16304	19.92834	-0.23470
y	30.38128	-29.23256	1.14871
z	6.82602	-7.30230	-0.47628
μ [Debye]			3.21662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42634858	Eh
Final Single Point Energy	-1958.45195607
Nuclear Repulsion	2545.68011482	Eh
Dispersion correction	-0.025607496	Eh

Report data

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