Tetramethrin_RR_CONF165_water

Title:	Tetramethrin_RR_CONF165_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444000
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_CONF165_water
O	-0.252930	1.127654	0.683457
O	-1.447488	2.039260	-0.980920
O	1.732853	0.144825	-1.656986
O	2.934999	1.613550	2.470275
N	2.045807	1.144261	0.392216
C	-3.796757	0.582133	0.545997
C	-3.430118	-0.167462	-0.694840
C	-2.341849	0.211757	0.280701
C	-4.274382	2.006558	0.419371
C	-4.459463	-0.168443	1.673902
C	-3.771568	-1.600314	-0.886385
C	-1.339244	1.219895	-0.098816
C	-4.882458	-2.034060	-1.487670
C	0.873164	1.952667	0.406708
C	-5.154812	-3.495987	-1.667120
C	-5.937618	-1.117548	-2.026331
C	3.638363	-0.388367	-0.256618
C	3.999068	0.059951	0.946741
C	4.385605	-1.387598	-1.057217
C	5.232037	-0.336231	1.669071
C	5.448077	-2.054735	-0.181270
C	6.180762	-1.044441	0.700209
C	2.377317	0.284662	-0.647242
C	2.975914	1.026541	1.418088
H	-3.450843	0.438637	-1.596452
H	-1.959365	-0.585181	0.909170
H	-3.862624	2.523591	-0.444136
H	-5.360887	2.014516	0.313054
H	-4.029712	2.586170	1.311380
H	-4.067982	-1.178054	1.793145
H	-4.319729	0.357333	2.619983
H	-5.533731	-0.249007	1.495105
H	-3.063404	-2.333101	-0.510562
H	0.965961	2.698599	1.193462
H	0.766781	2.461989	-0.548408
H	-6.088861	-3.782426	-1.177229
H	-5.273024	-3.745843	-2.724663
H	-4.356143	-4.116770	-1.261618
H	-6.911868	-1.361185	-1.595446
H	-5.739489	-0.065933	-1.825401
H	-6.042058	-1.239231	-3.107688
H	3.699810	-2.129862	-1.472228
H	4.845924	-0.889830	-1.916351
H	5.710208	0.541475	2.109787
H	4.970202	-0.990811	2.506116
H	4.970919	-2.807213	0.452302
H	6.160732	-2.584414	-0.814219
H	6.668520	-0.298575	0.066496
H	6.970766	-1.542594	1.263056

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	C14	1.423139
O1	C12	1.341841
O2	C12	1.208794
O3	C23	1.206015
O4	C24	1.205550
N5	C14	1.424367
N5	C23	1.388986
N5	C24	1.389738
C6	C9	1.507696
C6	C10	1.508215
C6	C8	1.524571
C6	C7	1.495324
C7	H25	1.086595
C7	C8	1.509906
C7	C11	1.485376
C8	H26	1.084609
C8	C12	1.471595
C9	H28	1.091723
C9	H29	1.091556
C9	H27	1.087434
C10	H32	1.092021
C10	H31	1.091346
C10	H30	1.089399
C11	H33	1.086147
C11	C13	1.335573
C13	C15	1.497868
C13	C16	1.497836
C14	H34	1.088121
C14	H35	1.087646
C15	H38	1.089805
C15	H37	1.093069
C15	H36	1.092926
C16	H41	1.093182
C16	H39	1.092787
C16	H40	1.088817
C17	C18	1.333855
C17	C19	1.482495
C17	C23	1.481821
C18	C24	1.484355
C18	C20	1.482880
C19	H43	1.094430
C19	H42	1.092476
C19	C21	1.530099
C20	C22	1.529815
C20	H45	1.094384
C20	H44	1.092358
C21	H47	1.090441
C21	C22	1.527916
C21	H46	1.093305
C22	H48	1.093534
C22	H49	1.090440

Solvation input


CPCM Dielectric	-0.03772937Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.86865308	Eh
Nuclear Repulsion	2043.69872087	Eh
Electronic Energy	-3138.56737395	Eh
One Electron Energy	-5549.73187277	Eh
Two Electron Energy	2411.16449882	Eh
Potential Energy	-2184.90714596	Eh
Kinetic Energy	1090.03849288	Eh
Virial Ratio	2.00443118
Dispersion correction	-0.022489652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.78651	23.73787	0.95135
y	-15.25867	13.69593	-1.56274
z	-2.72862	3.32445	0.59583
μ [Debye]			4.89073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86865308	Eh
Final Single Point Energy	-1094.89114273
CPCM Dielectric	-0.03772937	Eh
Nuclear Repulsion	2043.69872087	Eh
Dispersion correction	-0.022489652	Eh

Report data

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