Tetramethrin_RS_CONF53_gas

Title:	Tetramethrin_RS_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406655
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_RS_CONF53_gas
O	1.192408	-1.222026	-0.426026
O	2.691089	-2.208050	-1.750072
O	-1.364475	0.034537	-2.381142
O	-1.280616	-2.287904	1.526831
N	-1.075741	-1.400626	-0.593811
C	3.622471	-0.203537	1.152616
C	3.081691	0.889976	0.293017
C	3.419570	-0.463772	-0.328586
C	5.066658	-0.091047	1.585731
C	2.758322	-0.868838	2.196776
C	1.705570	1.424191	0.441822
C	2.425389	-1.390526	-0.908882
C	1.093283	2.213488	-0.440513
C	0.149866	-2.009612	-0.978476
C	-0.257136	2.799530	-0.159421
C	1.673710	2.574438	-1.772385
C	-2.764015	0.154306	-0.410800
C	-2.735684	-0.520708	0.738327
C	-3.716866	1.246174	-0.732694
C	-3.652329	-0.296402	1.884336
C	-4.378626	1.737898	0.555361
C	-4.829423	0.575239	1.440252
C	-1.678657	-0.355713	-1.291426
C	-1.635701	-1.520146	0.676755
H	3.811628	1.647462	0.019412
H	4.334778	-0.492358	-0.908724
H	5.682040	0.402787	0.832780
H	5.146245	0.488105	2.507645
H	5.498102	-1.075871	1.772466
H	3.133720	-1.870118	2.414443
H	2.801550	-0.296892	3.125901
H	1.713233	-0.967755	1.918540
H	1.186142	1.189072	1.365374
H	0.190772	-3.026226	-0.587045
H	0.211970	-2.038461	-2.065686
H	-0.199745	3.887728	-0.069574
H	-0.948762	2.593482	-0.979262
H	-0.691951	2.411308	0.762079
H	2.664806	2.156321	-1.935309
H	1.026724	2.205722	-2.572216
H	1.738759	3.658366	-1.895378
H	-3.204224	2.061174	-1.247829
H	-4.468193	0.876196	-1.437979
H	-3.998307	-1.250278	2.288513
H	-3.098387	0.184270	2.697395
H	-3.667888	2.360627	1.107134
H	-5.228585	2.377826	0.314099
H	-5.544445	-0.040914	0.887404
H	-5.359784	0.952768	2.315712

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	1.334835
O1	C14	1.418586
O2	C12	1.202723
O3	C23	1.199369
O4	C24	1.199236
N5	C14	1.421599
N5	C23	1.393563
N5	C24	1.393621
C6	C9	1.511925
C6	C10	1.509851
C6	C8	1.517515
C6	C7	1.492355
C7	H25	1.086947
C7	C11	1.483657
C7	C8	1.527477
C8	H26	1.083966
C8	C12	1.477840
C9	H28	1.091639
C9	H27	1.090643
C9	H29	1.091280
C10	H31	1.091908
C10	H32	1.086007
C10	H30	1.091267
C11	H33	1.085373
C11	C13	1.332817
C13	C16	1.497018
C13	C15	1.498696
C14	H34	1.090136
C14	H35	1.089364
C15	H36	1.093408
C15	H37	1.092219
C15	H38	1.090386
C16	H41	1.092821
C16	H39	1.087951
C16	H40	1.092828
C17	C18	1.333019
C17	C23	1.487825
C17	C19	1.484492
C18	C20	1.484550
C18	C24	1.487491
C19	H42	1.091967
C19	H43	1.094899
C19	C21	1.529315
C20	C22	1.530529
C20	H45	1.094971
C20	H44	1.092218
C21	C22	1.529060
C21	H46	1.094255
C21	H47	1.090938
C22	H49	1.090982
C22	H48	1.093866

Total SCF energy

	Value	Units
Total Energy	-1094.84910330	Eh
Nuclear Repulsion	2219.17642074	Eh
Electronic Energy	-3314.02552404	Eh
One Electron Energy	-5899.93257751	Eh
Two Electron Energy	2585.90705346	Eh
Potential Energy	-2184.95221981	Eh
Kinetic Energy	1090.10311651	Eh
Virial Ratio	2.00435370
Dispersion correction	-0.028303046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.59741	-3.81709	-1.21969
y	18.67002	-17.40160	1.26842
z	9.83528	-8.89388	0.94140
μ [Debye]			5.07263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8491033	Eh
Final Single Point Energy	-1094.87740635
Nuclear Repulsion	2219.17642074	Eh
Dispersion correction	-0.028303046	Eh

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