Tetramethrin_1R_CONF59_gas

Title:	Tetramethrin_1R_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444322
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_1R_CONF59_gas
O	0.187144	0.347017	-1.346455
O	1.373983	-1.443453	-1.991553
O	-1.792791	-1.673120	0.204491
O	-2.932185	2.069539	-2.115618
N	-2.101607	0.101661	-1.236939
C	2.657206	-0.874118	0.836603
C	3.617467	-0.561491	-0.272415
C	2.236329	0.026744	-0.314835
C	2.094602	-2.270172	0.951763
C	2.839509	-0.189736	2.168501
C	4.791457	0.328677	-0.083688
C	1.260226	-0.461339	-1.310577
C	5.957775	-0.056922	0.434876
C	-0.956387	-0.085928	-2.063036
C	7.110303	0.891542	0.563168
C	6.215730	-1.451230	0.917921
C	-3.567535	-0.055723	0.531113
C	-3.898357	1.040817	-0.150415
C	-4.263847	-0.546932	1.746650
C	-5.032051	1.940476	0.176920
C	-5.183501	0.549372	2.289117
C	-5.962318	1.245132	1.172744
C	-2.391659	-0.688073	-0.127129
C	-2.958097	1.197618	-1.292635
H	3.762508	-1.376056	-0.977627
H	2.134187	1.076198	-0.058177
H	2.070065	-2.796272	0.000721
H	1.077401	-2.251961	1.347378
H	2.707445	-2.856136	1.639973
H	3.204488	0.831633	2.068093
H	3.561432	-0.733354	2.781515
H	1.895198	-0.159631	2.715159
H	4.688803	1.357943	-0.415745
H	-0.863406	-1.133441	-2.344573
H	-1.076927	0.524071	-2.957463
H	6.864985	1.886430	0.193780
H	7.979591	0.531957	0.006969
H	7.425948	0.987308	1.605179
H	7.022155	-1.916586	0.345463
H	5.340319	-2.093478	0.843733
H	6.540872	-1.446139	1.961208
H	-4.836886	-1.445774	1.496831
H	-3.537337	-0.860914	2.499343
H	-4.643868	2.875460	0.594046
H	-5.566486	2.223825	-0.732531
H	-5.873115	0.124296	3.019763
H	-4.582452	1.289908	2.824504
H	-6.658248	1.970187	1.596843
H	-6.569290	0.506661	0.641115

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.343961
O1	C14	1.417248
O2	C12	1.200507
O3	C23	1.199555
O4	C24	1.199258
N5	C14	1.424484
N5	C23	1.392655
N5	C24	1.392048
C6	C10	1.508498
C6	C7	1.499919
C6	C9	1.509554
C6	C8	1.521348
C7	H25	1.087142
C7	C8	1.501786
C7	C11	1.485352
C8	C12	1.477330
C8	H26	1.085200
C9	H29	1.092045
C9	H27	1.087136
C9	H28	1.091577
C10	H30	1.089259
C10	H32	1.091542
C10	H31	1.092007
C11	H33	1.086365
C11	C13	1.333376
C13	C15	1.498120
C13	C16	1.497988
C14	H34	1.088665
C14	H35	1.089325
C15	H36	1.089234
C15	H38	1.092973
C15	H37	1.092850
C16	H40	1.088270
C16	H41	1.092790
C16	H39	1.092971
C17	C19	1.484475
C17	C23	1.488568
C17	C18	1.332788
C18	C20	1.483845
C18	C24	1.487730
C19	H43	1.092222
C19	H42	1.094852
C19	C21	1.530332
C20	H44	1.094932
C20	C22	1.529891
C20	H45	1.092249
C21	H47	1.093752
C21	C22	1.528701
C21	H46	1.090917
C22	H49	1.093793
C22	H48	1.090818

Total SCF energy

	Value	Units
Total Energy	-1094.85450388	Eh
Nuclear Repulsion	2066.97451636	Eh
Electronic Energy	-3161.82902024	Eh
One Electron Energy	-5595.86172320	Eh
Two Electron Energy	2434.03270296	Eh
Potential Energy	-2184.96471432	Eh
Kinetic Energy	1090.11021044	Eh
Virial Ratio	2.00435212
Dispersion correction	-0.023454931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.85474	-21.68351	-0.82877
y	-1.79719	2.26599	0.46880
z	19.77740	-18.40226	1.37513
μ [Debye]			4.25143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85450388	Eh
Final Single Point Energy	-1094.87795881
Nuclear Repulsion	2066.97451636	Eh
Dispersion correction	-0.023454931	Eh

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