Pyridaben_CONF136_octanol

Title:	Pyridaben_CONF136_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346070
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_CONF136_octanol
Cl	-1.288244	-2.627218	2.069049
S	-0.295178	-3.170361	-1.023630
O	-2.488429	-0.021633	2.357434
N	-2.432776	0.604162	0.152785
N	-2.073472	0.369152	-1.096865
C	3.569103	2.347631	-0.795759
C	-3.122000	1.920492	0.391880
C	2.971834	0.959537	-0.594171
C	3.342553	3.256106	0.411372
C	5.080142	2.215613	-1.023924
C	2.925558	3.007528	-2.021166
C	-2.248938	2.793122	1.293206
C	-4.505985	1.680437	0.997019
C	-3.309018	2.643114	-0.939379
C	3.059331	0.008184	-1.616815
C	2.339849	0.570667	0.582213
C	1.905316	-1.643845	-0.288037
C	2.533253	-1.262422	-1.472793
C	1.816180	-0.709079	0.734047
C	-2.185086	-0.262016	1.200795
C	1.307645	-3.003518	-0.134950
C	-1.136460	-1.731664	-0.466266
C	-1.532909	-1.503881	0.808301
C	-1.452993	-0.715866	-1.407917
H	3.782002	4.236892	0.220473
H	2.281551	3.411383	0.617951
H	3.809115	2.865034	1.317509
H	5.531315	3.199326	-1.172496
H	5.572622	1.751501	-0.167052
H	5.312196	1.615041	-1.905040
H	3.340761	4.005624	-2.178515
H	3.097931	2.437859	-2.935503
H	1.846140	3.113817	-1.894866
H	-1.257271	2.931669	0.858382
H	-2.132764	2.391040	2.296356
H	-2.708860	3.777825	1.385682
H	-5.039864	2.630520	1.038636
H	-4.473873	1.280643	2.006365
H	-5.091452	1.002193	0.373911
H	-3.928104	2.082283	-1.639026
H	-2.366286	2.881468	-1.429585
H	-3.818875	3.583735	-0.729332
H	3.549812	0.259294	-2.549677
H	2.243559	1.260000	1.410002
H	2.614325	-1.969206	-2.290738
H	1.342178	-0.975970	1.671520
H	1.928237	-3.773020	-0.597607
H	1.175610	-3.274519	0.911036
H	-1.174832	-0.827073	-2.447370

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	1.706233
S2	C21	1.840280
S2	C22	1.757344
O3	C20	1.219678
N4	N5	1.321346
N4	C20	1.382006
N4	C7	1.504965
N5	C24	1.288026
C6	C10	1.533860
C6	C9	1.527684
C6	C11	1.533374
C6	C8	1.524524
C7	C14	1.526240
C7	C13	1.529455
C7	C12	1.528433
C8	C16	1.390865
C8	C15	1.399475
C9	H26	1.092022
C9	H25	1.091558
C9	H27	1.091651
C10	H29	1.091864
C10	H28	1.092393
C10	H30	1.091284
C11	H32	1.090985
C11	H33	1.091967
C11	H31	1.092405
C12	H34	1.091637
C12	H36	1.090743
C12	H35	1.086957
C13	H38	1.086115
C13	H37	1.090604
C13	H39	1.091352
C14	H41	1.088971
C14	H42	1.090340
C14	H40	1.089635
C15	H43	1.083448
C15	C18	1.382729
C16	H44	1.081520
C16	C19	1.391054
C17	C21	1.493103
C17	C19	1.387944
C17	C18	1.394071
C18	H45	1.084044
C19	H46	1.083865
C20	C23	1.456576
C21	H47	1.091476
C21	H48	1.088559
C22	C24	1.420826
C22	C23	1.354097
C24	H49	1.081759

Solvation input


CPCM Dielectric	-0.02170205Eh
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	-1782.30960831	Eh
Nuclear Repulsion	2483.77067586	Eh
Electronic Energy	-4266.08028417	Eh
One Electron Energy	-7378.95446660	Eh
Two Electron Energy	3112.87418243	Eh
Potential Energy	-3559.03330247	Eh
Kinetic Energy	1776.72369416	Eh
Virial Ratio	2.00314394
Dispersion correction	-0.027664544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.52618	-15.55892	0.96726
y	41.92159	-41.11497	0.80662
z	-10.36457	8.93202	-1.43255
μ [Debye]			4.84838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30960831	Eh
Final Single Point Energy	-1782.33727285
CPCM Dielectric	-0.02170205	Eh
Nuclear Repulsion	2483.77067586	Eh
Dispersion correction	-0.027664544	Eh

Report data

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