Pyridaben_CONF117_octanol

Title:	Pyridaben_CONF117_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346086
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_CONF117_octanol
Cl	-2.562379	-2.769264	-1.659685
S	0.088923	-2.728276	-0.027031
O	-4.325627	-0.541193	-1.054536
N	-2.970797	0.517714	0.463548
N	-1.856695	0.556170	1.166344
C	4.931639	2.172101	-0.465720
C	-3.930245	1.652205	0.705013
C	3.999380	1.041933	-0.041726
C	6.247343	1.573660	-0.978537
C	4.269654	2.981195	-1.587927
C	5.253744	3.121838	0.686753
C	-3.316489	2.630267	1.703072
C	-5.224607	1.105827	1.305255
C	-4.178769	2.403842	-0.602049
C	3.506352	0.909016	1.251761
C	3.606476	0.075853	-0.974032
C	2.286464	-1.098212	0.669560
C	2.664775	-0.141860	1.600968
C	2.770500	-0.971420	-0.630722
C	-3.276905	-0.494995	-0.429671
C	1.441495	-2.265922	1.094699
C	-1.090985	-1.464384	0.162669
C	-2.245536	-1.501218	-0.554877
C	-0.958332	-0.359857	1.049577
H	6.744697	0.984705	-0.205211
H	6.094914	0.925591	-1.842849
H	6.933509	2.366887	-1.283849
H	3.323787	3.416517	-1.259686
H	4.920097	3.800756	-1.902081
H	4.066015	2.371885	-2.469792
H	5.922190	3.910486	0.336407
H	4.360969	3.608721	1.084047
H	5.757945	2.615074	1.511924
H	-4.031527	3.441178	1.843796
H	-2.386638	3.069809	1.344453
H	-3.132441	2.181101	2.677834
H	-5.870180	1.941973	1.577209
H	-5.021284	0.539560	2.215859
H	-5.781458	0.470921	0.621519
H	-4.715471	1.816493	-1.341698
H	-3.238725	2.740705	-1.042389
H	-4.777416	3.290218	-0.389039
H	3.769949	1.624704	2.018568
H	3.962852	0.134063	-1.995406
H	2.305082	-0.213079	2.621455
H	2.493678	-1.695535	-1.387883
H	2.042722	-3.179090	1.114286
H	1.059092	-2.138045	2.108183
H	-0.087888	-0.231640	1.674369

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	1.711412
S2	C21	1.817003
S2	C22	1.739423
O3	C20	1.221642
N4	N5	1.317810
N4	C20	1.384602
N4	C7	1.505296
N5	C24	1.288331
C6	C9	1.533685
C6	C11	1.527726
C6	C10	1.533690
C6	C8	1.525175
C7	C13	1.527806
C7	C14	1.528114
C7	C12	1.526245
C8	C15	1.390630
C8	C16	1.398885
C9	H27	1.092359
C9	H25	1.091908
C9	H26	1.090992
C10	H29	1.092451
C10	H28	1.091747
C10	H30	1.091061
C11	H31	1.091571
C11	H33	1.091758
C11	H32	1.091762
C12	H35	1.089233
C12	H36	1.088937
C12	H34	1.090256
C13	H37	1.090809
C13	H38	1.091420
C13	H39	1.086593
C14	H41	1.091356
C14	H42	1.090603
C14	H40	1.086328
C15	C18	1.390877
C15	H43	1.081520
C16	H44	1.083327
C16	C19	1.383293
C17	C21	1.502752
C17	C18	1.387534
C17	C19	1.393234
C18	H45	1.084364
C19	H46	1.083635
C20	C23	1.446334
C21	H47	1.093496
C21	H48	1.090749
C22	C23	1.359859
C22	C24	1.422738
C24	H49	1.079110

Solvation input


CPCM Dielectric	-0.02564739Eh
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	-1782.31341466	Eh
Nuclear Repulsion	2365.53433311	Eh
Electronic Energy	-4147.84774776	Eh
One Electron Energy	-7142.21730376	Eh
Two Electron Energy	2994.36955600	Eh
Potential Energy	-3559.02706164	Eh
Kinetic Energy	1776.71364698	Eh
Virial Ratio	2.00315176
Dispersion correction	-0.024397822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.45083	-24.10070	2.35014
y	39.53015	-38.48109	1.04906
z	9.28594	-7.56808	1.71786
μ [Debye]			7.86510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.31341466	Eh
Final Single Point Energy	-1782.33781248
CPCM Dielectric	-0.02564739	Eh
Nuclear Repulsion	2365.53433311	Eh
Dispersion correction	-0.024397822	Eh

Report data

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