Pyridaben_CONF105_gas

Title:	Pyridaben_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346163
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_CONF105_gas
Cl	-2.774313	-2.723112	-1.619817
S	0.017507	-2.763904	-0.263483
O	-4.395835	-0.421826	-0.871321
N	-2.885597	0.566458	0.545022
N	-1.702052	0.580969	1.123472
C	4.864935	2.137450	-0.384284
C	-3.784798	1.720508	0.874653
C	3.970592	0.935995	-0.099482
C	5.234330	2.245664	-1.863460
C	4.127363	3.419411	0.024610
C	6.162619	2.013121	0.424218
C	-3.087179	2.636396	1.878194
C	-5.075263	1.203896	1.513986
C	-4.069500	2.522961	-0.396249
C	3.502429	0.083118	-1.094921
C	3.572589	0.660596	1.208128
C	2.280330	-1.251964	0.499336
C	2.670123	-0.988134	-0.805007
C	2.749231	-0.411372	1.503476
C	-3.306254	-0.426010	-0.339371
C	1.410029	-2.426204	0.851416
C	-1.100932	-1.460480	0.045594
C	-2.317585	-1.468687	-0.557362
C	-0.844584	-0.355304	0.908235
H	5.881155	3.109929	-2.020048
H	5.776703	1.366484	-2.215675
H	4.356750	2.381091	-2.497703
H	3.199098	3.534794	-0.536433
H	3.874338	3.425247	1.085357
H	4.748321	4.296552	-0.168538
H	6.817877	2.863346	0.225090
H	5.979070	1.989178	1.498728
H	6.705102	1.103668	0.162289
H	-2.859912	2.133076	2.816424
H	-3.767253	3.460024	2.097233
H	-2.163013	3.059971	1.489761
H	-5.672834	0.607583	0.831849
H	-5.677870	2.055028	1.833656
H	-4.855279	0.607040	2.400499
H	-4.664368	3.400207	-0.138583
H	-4.620300	1.951104	-1.137166
H	-3.140000	2.876325	-0.845227
H	3.777324	0.246498	-2.127579
H	3.903297	1.294857	2.021252
H	2.310020	-1.614038	-1.612336
H	2.463312	-0.591066	2.534247
H	1.983818	-3.354972	0.793568
H	1.050974	-2.359505	1.880134
H	0.099874	-0.234164	1.415231

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	1.706163
S2	C21	1.815533
S2	C22	1.745093
O3	C20	1.212508
N4	N5	1.317419
N4	C20	1.394308
N4	C7	1.499683
N5	C24	1.287706
C6	C9	1.528439
C6	C10	1.534481
C6	C11	1.533987
C6	C8	1.524617
C7	C14	1.529764
C7	C13	1.530011
C7	C12	1.527291
C8	C15	1.391932
C8	C16	1.394308
C9	H26	1.091413
C9	H25	1.090805
C9	H27	1.091216
C10	H30	1.091912
C10	H29	1.090523
C10	H28	1.090760
C11	H32	1.090337
C11	H31	1.091741
C11	H33	1.090871
C12	H36	1.088292
C12	H35	1.090340
C12	H34	1.088695
C13	H37	1.085353
C13	H38	1.090757
C13	H39	1.091117
C14	H42	1.091063
C14	H40	1.090789
C14	H41	1.085983
C15	H43	1.081038
C15	C18	1.387215
C16	C19	1.383569
C16	H44	1.082971
C17	C21	1.503404
C17	C19	1.390957
C17	C18	1.386671
C18	H45	1.083148
C19	H46	1.084679
C20	C23	1.453328
C21	H47	1.093248
C21	H48	1.091618
C22	C23	1.357891
C22	C24	1.425229
C24	H49	1.078759

Total SCF energy

	Value	Units
Total Energy	-1782.28977671	Eh
Nuclear Repulsion	2372.51380842	Eh
Electronic Energy	-4154.80358512	Eh
One Electron Energy	-7155.86184795	Eh
Two Electron Energy	3001.05826283	Eh
Potential Energy	-3559.05338179	Eh
Kinetic Energy	1776.76360508	Eh
Virial Ratio	2.00311025
Dispersion correction	-0.024535637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.74315	-25.95508	1.78807
y	39.52174	-38.79926	0.72248
z	11.13089	-10.17082	0.96007
μ [Debye]			5.47573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28977671	Eh
Final Single Point Energy	-1782.31431234
Nuclear Repulsion	2372.51380842	Eh
Dispersion correction	-0.024535637	Eh

Report data

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