Permethrin_trans_CONF166_gas

Title:	Permethrin_trans_CONF166_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411201
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_CONF166_gas
Cl	1.418233	-1.104378	1.790253
Cl	3.570982	-2.634989	2.970537
O	-1.763859	-2.406783	-0.526558
O	-0.429427	-1.302187	-1.942406
O	-2.716049	3.418844	-0.635244
C	1.406354	-3.834993	-1.652238
C	1.862850	-2.764569	-0.721346
C	0.407015	-3.181855	-0.716266
C	1.742767	-5.271596	-1.329035
C	1.385710	-3.546286	-3.133238
C	2.699715	-3.036022	0.466957
C	-0.601525	-2.192468	-1.154267
C	2.582623	-2.349593	1.596003
C	-2.784608	-1.434194	-0.722064
C	-2.481583	-0.147580	-0.004926
C	-2.683914	1.065813	-0.645699
C	-2.009340	-0.161082	1.302874
C	-2.435200	2.255822	0.020573
C	-1.743119	1.033237	1.953949
C	-1.954707	2.248840	1.322686
C	-1.780604	4.410298	-0.682768
C	-0.418798	4.148831	-0.776887
C	-2.248374	5.717231	-0.687132
C	0.469582	5.209320	-0.871255
C	-1.348568	6.765883	-0.790448
C	0.013760	6.519113	-0.878257
H	2.032421	-1.794237	-1.181537
H	0.092398	-3.798328	0.118008
H	1.722462	-5.479400	-0.258643
H	1.030407	-5.945736	-1.806376
H	2.737236	-5.527943	-1.699871
H	1.193556	-2.500603	-3.357498
H	2.349737	-3.812645	-3.570113
H	0.621349	-4.143570	-3.633219
H	3.460915	-3.805801	0.420056
H	-2.952345	-1.252044	-1.785745
H	-3.684799	-1.896444	-0.314661
H	-3.025617	1.096407	-1.672835
H	-1.842855	-1.100214	1.814108
H	-1.376099	1.020414	2.971767
H	-1.753169	3.179074	1.838028
H	-0.052671	3.130218	-0.785647
H	-3.312118	5.902251	-0.615298
H	1.529261	5.004102	-0.947893
H	-1.717662	7.783040	-0.795948
H	0.713592	7.340021	-0.955420

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	1.715837
Cl2	C13	1.716872
O3	C12	1.338271
O3	C14	1.423405
O4	C12	1.201408
O5	C21	1.363927
O5	C18	1.364402
C6	C8	1.517007
C6	C9	1.510451
C6	C10	1.509019
C6	C7	1.490220
C7	C11	1.478544
C7	H27	1.087232
C7	C8	1.514467
C8	H28	1.083991
C8	C12	1.479150
C9	H29	1.090566
C9	H31	1.091880
C9	H30	1.090769
C10	H33	1.091400
C10	H34	1.091319
C10	H32	1.086586
C11	C13	1.326514
C11	H35	1.083598
C14	H37	1.090869
C14	H36	1.092123
C14	C15	1.503824
C15	C16	1.387029
C15	C17	1.390517
C16	C18	1.386326
C16	H38	1.082915
C17	H39	1.082149
C17	C19	1.386063
C18	C20	1.387956
C19	H40	1.082045
C19	C20	1.385985
C20	H41	1.082373
C21	C23	1.388129
C21	C22	1.389870
C22	H42	1.082450
C22	C24	1.386637
C23	C25	1.385639
C23	H43	1.082102
C24	C26	1.386860
C24	H44	1.082085
C25	H45	1.082067
C25	C26	1.387279
C26	H46	1.081485

Total SCF energy

	Value	Units
Total Energy	-1958.42416224	Eh
Nuclear Repulsion	2538.03933639	Eh
Electronic Energy	-4496.46349863	Eh
One Electron Energy	-7729.52584007	Eh
Two Electron Energy	3233.06234145	Eh
Potential Energy	-3911.05616091	Eh
Kinetic Energy	1952.63199867	Eh
Virial Ratio	2.00296634
Dispersion correction	-0.023918844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.91475	8.10420	0.18945
y	-0.91934	0.11821	-0.80113
z	-21.87644	21.84232	-0.03413
μ [Debye]			2.09427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42416224	Eh
Final Single Point Energy	-1958.44808108
Nuclear Repulsion	2538.03933639	Eh
Dispersion correction	-0.023918844	Eh

Report data

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