Pyridaben_CONF138_water

Title:	Pyridaben_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345975
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_CONF138_water
Cl	-1.276225	-2.384310	2.322361
S	-0.244304	-3.211204	-0.694967
O	-2.628741	0.159819	2.326489
N	-2.551861	0.567362	0.071189
N	-2.160597	0.224053	-1.144325
C	3.703841	2.277168	-1.011402
C	-3.294184	1.875465	0.169799
C	3.069244	0.932873	-0.672960
C	3.451474	3.324846	0.071083
C	5.218762	2.094334	-1.164724
C	3.122528	2.799522	-2.330846
C	-3.500012	2.449164	-1.228400
C	-2.461714	2.871709	0.976153
C	-4.673554	1.653169	0.791342
C	2.376543	0.697737	0.510190
C	3.181375	-0.134576	-1.571170
C	1.943266	-1.600259	-0.106554
C	1.823517	-0.547615	0.790130
C	2.626929	-1.372005	-1.299729
C	-2.280935	-0.174652	1.202643
C	1.339825	-2.932366	0.193905
C	-1.135292	-1.753487	-0.290071
C	-1.557526	-1.410883	0.950590
C	-1.486274	-0.857642	-1.334031
H	3.919521	4.268103	-0.215458
H	2.387052	3.519741	0.214816
H	3.874506	3.033460	1.034040
H	5.467334	1.381942	-1.952609
H	5.691495	3.044840	-1.421266
H	5.670733	1.737620	-0.237256
H	2.042651	2.941723	-2.259451
H	3.569375	3.763219	-2.583853
H	3.315772	2.122049	-3.163572
H	-4.047726	3.384347	-1.113085
H	-4.094408	1.796563	-1.865776
H	-2.564887	2.675846	-1.736645
H	-2.970814	3.835980	0.972385
H	-1.479917	3.016225	0.523102
H	-2.324431	2.579602	2.013615
H	-4.638340	1.362941	1.836847
H	-5.234280	0.897977	0.238938
H	-5.232988	2.586910	0.729499
H	2.259025	1.483105	1.244253
H	3.717478	-0.002044	-2.503046
H	1.306437	-0.695822	1.730789
H	2.732949	-2.174777	-2.020053
H	1.968234	-3.748202	-0.167436
H	1.191856	-3.079815	1.261997
H	-1.191656	-1.062734	-2.354153

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	1.705417
S2	C22	1.755773
S2	C21	1.837746
O3	C20	1.223058
N4	N5	1.322279
N4	C20	1.379918
N4	C7	1.507283
N5	C24	1.288706
C6	C10	1.533598
C6	C9	1.527446
C6	C11	1.533529
C6	C8	1.524594
C7	C12	1.525272
C7	C14	1.529180
C7	C13	1.528305
C8	C16	1.399572
C8	C15	1.391031
C9	H26	1.091621
C9	H25	1.091287
C9	H27	1.091397
C10	H30	1.091659
C10	H29	1.092132
C10	H28	1.090896
C11	H33	1.090755
C11	H31	1.091537
C11	H32	1.091969
C12	H36	1.088190
C12	H34	1.089888
C12	H35	1.088780
C13	H38	1.090901
C13	H37	1.090420
C13	H39	1.086508
C14	H40	1.085612
C14	H42	1.090258
C14	H41	1.090816
C15	H43	1.081417
C15	C18	1.391081
C16	H44	1.083219
C16	C19	1.382867
C17	C18	1.387963
C17	C21	1.492959
C17	C19	1.393973
C18	H45	1.083594
C19	H46	1.083766
C20	C23	1.454345
C21	H47	1.091354
C21	H48	1.088327
C22	C24	1.419711
C22	C23	1.354584
C24	H49	1.081439

Solvation input


CPCM Dielectric	-0.02660461Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1782.29701508	Eh
Nuclear Repulsion	2468.28635545	Eh
Electronic Energy	-4250.58337053	Eh
One Electron Energy	-7348.02202118	Eh
Two Electron Energy	3097.43865065	Eh
Potential Energy	-3559.03323852	Eh
Kinetic Energy	1776.73622344	Eh
Virial Ratio	2.00312978
Dispersion correction	-0.027124905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.52348	-15.46786	1.05562
y	40.33171	-39.66017	0.67155
z	-14.49921	12.86078	-1.63843
μ [Debye]			5.23990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29701508	Eh
Final Single Point Energy	-1782.32413998
CPCM Dielectric	-0.02660461	Eh
Nuclear Repulsion	2468.28635545	Eh
Dispersion correction	-0.027124905	Eh

Report data

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