Tetramethrin_1R_CONF206_water

Title:	Tetramethrin_1R_CONF206_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444203
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_CONF206_water
O	0.682130	2.153764	0.202932
O	1.047876	2.149148	-2.004970
O	-1.894274	1.143060	-2.194177
O	-1.430292	1.002342	2.323192
N	-1.548230	1.466490	0.069147
C	3.502217	1.049529	0.584883
C	2.540478	-0.077194	0.458712
C	2.577711	1.012585	-0.620975
C	3.319911	2.053400	1.697753
C	4.956991	0.813693	0.250185
C	2.910054	-1.465152	0.107541
C	1.388473	1.828774	-0.888626
C	2.001065	-2.387809	-0.221998
C	-0.662362	2.588310	0.056034
C	2.387730	-3.795908	-0.545878
C	0.534965	-2.055933	-0.288599
C	-2.660719	-0.456219	-0.550834
C	-2.531618	-0.498251	0.775823
C	-3.318094	-1.497383	-1.376325
C	-3.010022	-1.598246	1.647302
C	-4.119667	-2.435117	-0.471903
C	-3.341949	-2.818371	0.786468
C	-2.009323	0.778173	-1.051273
C	-1.787461	0.705745	1.210297
H	1.673066	0.003456	1.108937
H	3.070105	0.728934	-1.543930
H	3.624518	3.052396	1.381265
H	3.953083	1.770897	2.540823
H	2.299585	2.108946	2.067793
H	5.092439	0.145670	-0.599935
H	5.481445	0.380165	1.103679
H	5.447218	1.757781	0.006680
H	3.960594	-1.737993	0.128570
H	-0.818440	3.165306	-0.852347
H	-0.868126	3.223710	0.912520
H	3.463266	-3.955028	-0.471061
H	2.073734	-4.064074	-1.557940
H	1.892432	-4.502128	0.125517
H	0.342686	-1.213633	-0.957756
H	0.139479	-1.776070	0.691362
H	-0.052471	-2.901412	-0.646755
H	-3.959927	-1.039325	-2.132117
H	-2.550273	-2.051196	-1.926924
H	-2.254392	-1.842218	2.397430
H	-3.891688	-1.263586	2.202908
H	-5.053640	-1.944438	-0.184356
H	-4.395293	-3.331104	-1.029013
H	-2.411580	-3.316381	0.498770
H	-3.913256	-3.536179	1.375950

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	1.340163
O1	C14	1.420587
O2	C12	1.210318
O3	C23	1.205242
O4	C24	1.205850
N5	C14	1.429480
N5	C24	1.392188
N5	C23	1.393459
C6	C10	1.511294
C6	C9	1.509792
C6	C8	1.519924
C6	C7	1.486730
C7	C11	1.478626
C7	H25	1.087061
C7	C8	1.534512
C8	H26	1.083861
C8	C12	1.467000
C9	H29	1.086775
C9	H27	1.091303
C9	H28	1.091550
C10	H32	1.091293
C10	H31	1.091536
C10	H30	1.089635
C11	H33	1.085596
C11	C13	1.336470
C13	C15	1.495711
C13	C16	1.504668
C14	H35	1.086112
C14	H34	1.087401
C15	H36	1.089814
C15	H37	1.093058
C15	H38	1.093086
C16	H39	1.092800
C16	H41	1.090042
C16	H40	1.093186
C17	C23	1.482727
C17	C18	1.333586
C17	C19	1.482430
C18	C24	1.480589
C18	C20	1.482678
C19	H43	1.095179
C19	C21	1.529655
C19	H42	1.092240
C20	H45	1.094546
C20	H44	1.092333
C20	C22	1.529678
C21	H46	1.093506
C21	H47	1.090474
C21	C22	1.528145
C22	H48	1.093787
C22	H49	1.090472

Solvation input


CPCM Dielectric	-0.04356682Eh
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	-1094.86501597	Eh
Nuclear Repulsion	2215.89677699	Eh
Electronic Energy	-3310.76179296	Eh
One Electron Energy	-5893.47258107	Eh
Two Electron Energy	2582.71078811	Eh
Potential Energy	-2184.90904080	Eh
Kinetic Energy	1090.04402483	Eh
Virial Ratio	2.00442275
Dispersion correction	-0.028320434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.73266	-12.39241	-0.65975
y	-20.82425	18.75675	-2.06750
z	4.49922	-3.19714	1.30207
μ [Debye]			6.43293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86501597	Eh
Final Single Point Energy	-1094.8933364
CPCM Dielectric	-0.04356682	Eh
Nuclear Repulsion	2215.89677699	Eh
Dispersion correction	-0.028320434	Eh

Report data

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