Pyridaben_CONF121_octanol

Title:	Pyridaben_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346083
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25ClN2OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Pyridaben_CONF121_octanol
Cl	-2.772232	-2.565973	-1.787012
S	0.019004	-2.678092	-0.416659
O	-4.436384	-0.377560	-0.848903
N	-2.944857	0.527311	0.639328
N	-1.769307	0.501166	1.235123
C	4.972489	2.115951	-0.400461
C	-3.872147	1.628686	1.075426
C	4.040977	0.949030	-0.091832
C	6.272786	1.578385	-1.009938
C	4.291058	3.056148	-1.402462
C	5.325544	2.920372	0.849720
C	-3.171014	2.497109	2.116636
C	-5.117886	1.020231	1.719312
C	-4.226795	2.512698	-0.120852
C	3.613998	0.103419	-1.121007
C	3.577304	0.669875	1.189183
C	2.302725	-1.230320	0.403077
C	2.764460	-0.962583	-0.883483
C	2.724372	-0.400562	1.432321
C	-3.339115	-0.397714	-0.312679
C	1.424988	-2.410757	0.705659
C	-1.122546	-1.429293	-0.004369
C	-2.337487	-1.396997	-0.614319
C	-0.895296	-0.403017	0.956007
H	6.785701	0.904946	-0.320498
H	6.097646	1.033053	-1.938506
H	6.954379	2.400601	-1.238910
H	4.944083	3.898848	-1.639938
H	4.052686	2.554736	-2.341646
H	3.361498	3.461287	-0.997574
H	5.992678	3.741746	0.582367
H	4.444130	3.360104	1.320523
H	5.841348	2.315638	1.598092
H	-2.903918	1.945697	3.017331
H	-3.867255	3.284325	2.407345
H	-2.273232	2.977467	1.729111
H	-5.732856	1.822704	2.128172
H	-4.846777	0.359903	2.544842
H	-5.732640	0.461323	1.018990
H	-4.821858	2.000900	-0.871870
H	-3.326535	2.903900	-0.598134
H	-4.807882	3.365153	0.233296
H	3.949313	0.275285	-2.136865
H	3.870335	1.285866	2.028252
H	2.456204	-1.588110	-1.712994
H	2.384359	-0.585074	2.445369
H	1.987387	-3.341235	0.591364
H	1.074056	-2.395542	1.738235
H	0.031425	-0.326994	1.503767

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.711934
S2	C21	1.818751
S2	C22	1.741441
O3	C20	1.221451
N4	C7	1.504352
N4	C20	1.384712
N4	N5	1.318170
N5	C24	1.288157
C6	C11	1.527970
C6	C9	1.533366
C6	C10	1.533729
C6	C8	1.524687
C7	C13	1.528618
C7	C14	1.529161
C7	C12	1.526389
C8	C16	1.390654
C8	C15	1.398775
C9	H27	1.092262
C9	H26	1.091008
C9	H25	1.091755
C10	H30	1.091858
C10	H28	1.092236
C10	H29	1.091010
C11	H31	1.091421
C11	H33	1.091704
C11	H32	1.091746
C12	H36	1.089464
C12	H34	1.089333
C12	H35	1.090400
C13	H37	1.090558
C13	H39	1.086624
C13	H38	1.091345
C14	H41	1.091469
C14	H42	1.090762
C14	H40	1.086308
C15	H43	1.083486
C15	C18	1.383652
C16	H44	1.081364
C16	C19	1.390124
C17	C21	1.501802
C17	C19	1.387670
C17	C18	1.392882
C18	H45	1.083695
C19	H46	1.084398
C20	C23	1.446655
C21	H47	1.093227
C21	H48	1.090687
C22	C24	1.423800
C22	C23	1.359840
C24	H49	1.079181

Solvation input


CPCM Dielectric	-0.02535133Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1782.31306940	Eh
Nuclear Repulsion	2363.21900986	Eh
Electronic Energy	-4145.53207926	Eh
One Electron Energy	-7137.56434679	Eh
Two Electron Energy	2992.03226753	Eh
Potential Energy	-3559.02078280	Eh
Kinetic Energy	1776.70771340	Eh
Virial Ratio	2.00315491
Dispersion correction	-0.024384571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.03980	-25.56854	2.47126
y	37.82324	-36.98709	0.83615
z	12.75105	-11.09314	1.65791
μ [Debye]			7.85697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.3130694	Eh
Final Single Point Energy	-1782.33745397
CPCM Dielectric	-0.02535133	Eh
Nuclear Repulsion	2363.21900986	Eh
Dispersion correction	-0.024384571	Eh

Report data

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