Tetramethrin_RR_CONF117_gas

Title:	Tetramethrin_RR_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406944
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_RR_CONF117_gas
O	-0.412162	0.879476	-0.445163
O	-1.830787	1.862859	0.989897
O	2.763609	1.517749	-2.134172
O	1.542963	0.253246	2.062508
N	1.846845	1.138491	-0.046797
C	-2.793524	-1.177674	1.090462
C	-3.821734	-0.281670	0.481983
C	-2.403428	-0.224553	-0.028936
C	-2.334500	-0.910387	2.503515
C	-2.784571	-2.641583	0.721622
C	-4.913119	-0.805830	-0.379458
C	-1.560134	0.954810	0.251742
C	-5.396368	-0.199456	-1.464497
C	0.605861	1.826536	-0.173892
C	-6.520986	-0.794710	-2.256669
C	-4.875911	1.108700	-1.976826
C	3.874453	0.142115	-0.481754
C	3.515703	-0.234983	0.745001
C	5.144633	-0.233384	-1.151817
C	4.311280	-1.114970	1.636687
C	6.119537	-0.794158	-0.114286
C	5.436065	-1.778067	0.836895
C	2.806063	1.010028	-1.048527
C	2.196420	0.374267	1.063941
H	-4.093741	0.569029	1.102854
H	-2.206383	-0.699641	-0.983577
H	-2.416050	0.138011	2.781680
H	-2.944219	-1.485518	3.202865
H	-1.294336	-1.210315	2.642919
H	-3.089821	-2.812826	-0.310559
H	-1.784548	-3.060171	0.846207
H	-3.460752	-3.207038	1.366280
H	-5.366553	-1.743273	-0.069346
H	0.389057	2.376541	0.740642
H	0.685168	2.522420	-1.008529
H	-6.228411	-0.950869	-3.298019
H	-6.845966	-1.752472	-1.852014
H	-7.385570	-0.126663	-2.273887
H	-4.453526	0.993747	-2.978578
H	-5.687333	1.835100	-2.065493
H	-4.111742	1.543808	-1.337049
H	4.939811	-0.972605	-1.933007
H	5.571001	0.630137	-1.667257
H	4.717349	-0.520291	2.461342
H	3.666609	-1.862860	2.104184
H	6.956652	-1.279836	-0.617834
H	6.541934	0.032795	0.464037
H	6.168519	-2.210926	1.519824
H	5.023748	-2.609532	0.258049

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	1.345062
O1	C14	1.416644
O2	C12	1.201116
O3	C23	1.199253
O4	C24	1.199495
N5	C24	1.392832
N5	C14	1.424640
N5	C23	1.392862
C6	C10	1.509686
C6	C9	1.509591
C6	C7	1.493414
C6	C8	1.521074
C7	H25	1.087730
C7	C8	1.508606
C7	C11	1.485916
C8	C12	1.476761
C8	H26	1.084378
C9	H28	1.091615
C9	H27	1.087734
C9	H29	1.091481
C10	H31	1.091230
C10	H32	1.092037
C10	H30	1.089908
C11	H33	1.086541
C11	C13	1.333615
C13	C16	1.498208
C13	C15	1.498876
C14	H34	1.088982
C14	H35	1.089570
C15	H36	1.092884
C15	H37	1.089342
C15	H38	1.092744
C16	H41	1.087469
C16	H39	1.093220
C16	H40	1.092669
C17	C23	1.488611
C17	C19	1.484366
C17	C18	1.332604
C18	C20	1.484057
C18	C24	1.487755
C19	C21	1.530156
C19	H42	1.094832
C19	H43	1.092308
C20	C22	1.531178
C20	H44	1.094802
C20	H45	1.092471
C21	H47	1.093951
C21	C22	1.529692
C21	H46	1.090965
C22	H48	1.090985
C22	H49	1.093802

Total SCF energy

	Value	Units
Total Energy	-1094.85443133	Eh
Nuclear Repulsion	2075.42191144	Eh
Electronic Energy	-3170.27634277	Eh
One Electron Energy	-5612.77480333	Eh
Two Electron Energy	2442.49846056	Eh
Potential Energy	-2184.94380602	Eh
Kinetic Energy	1090.08937469	Eh
Virial Ratio	2.00437125
Dispersion correction	-0.023179558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.72577	16.85163	1.12586
y	-15.00838	13.90777	-1.10061
z	-1.48505	1.26599	-0.21906
μ [Debye]			4.04049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85443133	Eh
Final Single Point Energy	-1094.87761088
Nuclear Repulsion	2075.42191144	Eh
Dispersion correction	-0.023179558	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License