Pyridaben_CONF58_octanol

Title:	Pyridaben_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346025
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_CONF58_octanol
Cl	-0.674287	-2.277073	2.143249
S	-0.460108	-3.349155	-0.976045
O	-1.780932	0.388145	2.261903
N	-2.316771	0.608554	0.044087
N	-2.294350	0.143631	-1.192341
C	3.160088	2.366177	-0.488997
C	-2.942364	1.965889	0.211452
C	2.680970	0.918819	-0.510210
C	4.640430	2.400562	-0.089787
C	3.008887	3.045763	-1.848820
C	2.341466	3.158109	0.537874
C	-1.875219	2.963405	0.660726
C	-4.104721	1.884976	1.201648
C	-3.501420	2.435443	-1.128545
C	2.213007	0.287920	-1.662662
C	2.703960	0.163133	0.662222
C	1.787595	-1.766864	-0.463569
C	1.775362	-1.028640	-1.641647
C	2.262439	-1.150119	0.688632
C	-1.785811	-0.064119	1.128905
C	1.282302	-3.174510	-0.410163
C	-1.172174	-1.830301	-0.463059
C	-1.234392	-1.373300	0.809876
C	-1.751971	-0.993670	-1.455312
H	5.006536	3.429532	-0.068858
H	4.807514	1.975407	0.901221
H	5.256787	1.843447	-0.798261
H	3.353679	4.079287	-1.784163
H	3.600945	2.556852	-2.624825
H	1.969735	3.071341	-2.183324
H	1.278033	3.151948	0.289655
H	2.446854	2.758752	1.547620
H	2.669191	4.199731	0.564223
H	-1.457367	2.734070	1.637558
H	-2.320014	3.957716	0.718497
H	-1.060102	3.008512	-0.063896
H	-4.615854	2.848206	1.219866
H	-3.793455	1.661050	2.217809
H	-4.831385	1.133667	0.887794
H	-2.734358	2.551945	-1.892329
H	-3.955935	3.413083	-0.965417
H	-4.275017	1.773692	-1.516966
H	2.177167	0.820756	-2.603169
H	3.066670	0.601326	1.584161
H	1.405750	-1.477180	-2.556819
H	2.287910	-1.699335	1.621818
H	1.828404	-3.825681	-1.095917
H	1.384883	-3.592960	0.589283
H	-1.754710	-1.296593	-2.494058

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	1.705405
S2	C21	1.840303
S2	C22	1.754169
O3	C20	1.219939
N4	N5	1.321140
N4	C20	1.382475
N4	C7	1.503907
N5	C24	1.287161
C6	C9	1.533611
C6	C10	1.527684
C6	C11	1.533546
C6	C8	1.524746
C7	C14	1.525981
C7	C13	1.529088
C7	C12	1.528294
C8	C15	1.394693
C8	C16	1.395058
C9	H27	1.091883
C9	H25	1.092360
C9	H26	1.091224
C10	H30	1.091963
C10	H28	1.091437
C10	H29	1.091673
C11	H33	1.092279
C11	H32	1.090954
C11	H31	1.092035
C12	H35	1.090795
C12	H34	1.086920
C12	H36	1.091571
C13	H37	1.090597
C13	H38	1.086100
C13	H39	1.091334
C14	H42	1.089604
C14	H41	1.090401
C14	H40	1.088725
C15	H43	1.081551
C15	C18	1.387554
C16	H44	1.083302
C16	C19	1.385738
C17	C21	1.496543
C17	C19	1.390474
C17	C18	1.390321
C18	H45	1.084131
C19	H46	1.083108
C20	C23	1.455952
C21	H48	1.088355
C21	H47	1.092021
C22	C23	1.353915
C22	C24	1.421507
C24	H49	1.082018

Solvation input


CPCM Dielectric	-0.02226724Eh
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	-1782.30727875	Eh
Nuclear Repulsion	2531.88861792	Eh
Electronic Energy	-4314.19589667	Eh
One Electron Energy	-7475.47890042	Eh
Two Electron Energy	3161.28300375	Eh
Potential Energy	-3559.04779833	Eh
Kinetic Energy	1776.74051958	Eh
Virial Ratio	2.00313313
Dispersion correction	-0.029099177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.24220	-11.65727	0.58493
y	40.91844	-40.43426	0.48418
z	-9.67044	8.16910	-1.50134
μ [Debye]			4.27641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30727875	Eh
Final Single Point Energy	-1782.33637792
CPCM Dielectric	-0.02226724	Eh
Nuclear Repulsion	2531.88861792	Eh
Dispersion correction	-0.029099177	Eh

Report data

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