Tetramethrin_1R_CONF219_gas

Title:	Tetramethrin_1R_CONF219_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444328
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_CONF219_gas
O	0.594349	0.973384	-0.590537
O	1.892424	2.401034	-1.708975
O	-2.199728	-0.418954	-2.232698
O	-1.737423	2.034389	1.571677
N	-1.695938	1.035018	-0.508914
C	3.234430	0.770875	1.119328
C	2.815212	-0.506946	0.464813
C	2.932489	0.745622	-0.369799
C	2.288621	1.451745	2.079229
C	4.687957	0.965108	1.479630
C	3.770247	-1.629500	0.271466
C	1.784035	1.465204	-0.962360
C	3.897563	-2.364844	-0.833889
C	-0.551400	1.677614	-1.050489
C	4.894450	-3.481312	-0.913411
C	3.077065	-2.156525	-2.069688
C	-3.435446	-0.429132	-0.151334
C	-3.304289	0.293263	0.960900
C	-4.448551	-1.492661	-0.363627
C	-4.161591	0.169349	2.166294
C	-5.076379	-1.874690	0.978520
C	-5.411145	-0.644767	1.823291
C	-2.401535	0.005060	-1.129817
C	-2.170823	1.239980	0.784486
H	1.795911	-0.811380	0.688032
H	3.810348	0.822353	-1.001741
H	2.448955	2.531402	2.084347
H	2.468659	1.089877	3.093270
H	1.239471	1.274094	1.853421
H	4.898663	0.556995	2.470406
H	4.938232	2.026878	1.500423
H	5.359603	0.479724	0.771914
H	4.396199	-1.876213	1.124938
H	-0.610418	1.653224	-2.138495
H	-0.522232	2.714737	-0.715638
H	5.464887	-3.588671	0.008391
H	5.602372	-3.316062	-1.729503
H	4.402205	-4.435194	-1.117549
H	2.318331	-1.386184	-1.956559
H	2.568368	-3.082151	-2.349093
H	3.711145	-1.886139	-2.917795
H	-5.211359	-1.132559	-1.061043
H	-3.993597	-2.359481	-0.847069
H	-3.591708	-0.311536	2.967815
H	-4.426908	1.158455	2.546107
H	-5.975149	-2.468936	0.809078
H	-4.381415	-2.513245	1.530679
H	-5.918178	-0.946798	2.740701
H	-6.114135	-0.010516	1.275612

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	1.339960
O1	C14	1.421350
O2	C12	1.202065
O3	C23	1.198691
O4	C24	1.199413
N5	C23	1.394346
N5	C24	1.392986
N5	C14	1.419930
C6	C7	1.495647
C6	C10	1.510061
C6	C8	1.519640
C6	C9	1.509817
C7	C8	1.509721
C7	H25	1.086960
C7	C11	1.486473
C8	C12	1.479146
C8	H26	1.084378
C9	H28	1.091623
C9	H27	1.091509
C9	H29	1.087780
C10	H31	1.091066
C10	H30	1.092058
C10	H32	1.089756
C11	C13	1.333698
C11	H33	1.086783
C13	C15	1.498869
C13	C16	1.497936
C14	H35	1.090229
C14	H34	1.089878
C15	H36	1.089332
C15	H37	1.092917
C15	H38	1.092643
C16	H41	1.092910
C16	H39	1.087153
C16	H40	1.092531
C17	C23	1.488262
C17	C19	1.484097
C17	C18	1.332712
C18	C24	1.487327
C18	C20	1.484350
C19	C21	1.530187
C19	H43	1.091822
C19	H42	1.094504
C20	H45	1.092237
C20	C22	1.530301
C20	H44	1.094739
C21	C22	1.529188
C21	H47	1.093438
C21	H46	1.090700
C22	H49	1.093811
C22	H48	1.090847

Total SCF energy

	Value	Units
Total Energy	-1094.85310652	Eh
Nuclear Repulsion	2101.55558877	Eh
Electronic Energy	-3196.40869529	Eh
One Electron Energy	-5664.73024287	Eh
Two Electron Energy	2468.32154758	Eh
Potential Energy	-2184.94894392	Eh
Kinetic Energy	1090.09583740	Eh
Virial Ratio	2.00436408
Dispersion correction	-0.023768340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.95903	-15.03837	-1.07934
y	-15.38188	14.14478	-1.23710
z	8.51578	-7.52981	0.98598
μ [Debye]			4.86776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85310652	Eh
Final Single Point Energy	-1094.87687486
Nuclear Repulsion	2101.55558877	Eh
Dispersion correction	-0.023768340	Eh

Report data

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