Pyridaben_CONF152_octanol

Title:	Pyridaben_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346058
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_CONF152_octanol
Cl	-1.780784	-2.273751	-1.993908
S	-0.044355	-3.110537	0.701056
O	-3.221516	0.190778	-1.596874
N	-2.649980	0.548460	0.593969
N	-1.953941	0.214423	1.665590
C	4.095393	2.230568	0.040794
C	-3.509455	1.775241	0.736875
C	3.326240	0.924576	-0.126762
C	3.972731	2.713555	1.491144
C	5.573764	1.989068	-0.289277
C	3.572688	3.333529	-0.878473
C	-2.997292	2.867648	-0.201510
C	-3.419552	2.290509	2.170842
C	-4.969884	1.420521	0.453836
C	3.653435	-0.183459	0.662687
C	2.301736	0.761583	-1.053734
C	1.973834	-1.546187	-0.409815
C	2.990570	-1.389881	0.530749
C	1.637882	-0.452264	-1.195458
C	-2.604276	-0.146144	-0.600097
C	1.259176	-2.847685	-0.563799
C	-1.046601	-1.677972	0.529513
C	-1.767696	-1.338885	-0.566199
C	-1.187569	-0.820271	1.654745
H	4.519091	3.649389	1.628011
H	2.931164	2.894643	1.763817
H	4.381339	1.993300	2.201494
H	6.147672	2.910146	-0.164187
H	6.022632	1.234974	0.359219
H	5.701182	1.656922	-1.321671
H	2.524929	3.571384	-0.684104
H	4.146423	4.248143	-0.718526
H	3.669380	3.073107	-1.934223
H	-3.558285	3.784547	-0.016767
H	-3.114721	2.618405	-1.252919
H	-1.944357	3.082023	-0.010898
H	-4.063454	3.167326	2.242789
H	-2.412735	2.597381	2.449348
H	-3.771951	1.562800	2.901268
H	-5.301583	0.595362	1.086434
H	-5.157784	1.157460	-0.583083
H	-5.591342	2.285059	0.690125
H	4.448058	-0.111136	1.395664
H	2.003931	1.580383	-1.694322
H	3.273653	-2.225228	1.161101
H	0.860205	-0.542817	-1.945057
H	0.835509	-2.964569	-1.559339
H	1.928983	-3.693047	-0.394818
H	-0.640229	-1.019582	2.566320

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	1.706604
S2	C22	1.756749
S2	C21	1.835250
O3	C20	1.219863
N4	N5	1.320766
N4	C20	1.382157
N4	C7	1.504696
N5	C24	1.287647
C6	C9	1.533570
C6	C10	1.533900
C6	C11	1.528004
C6	C8	1.524889
C7	C13	1.526383
C7	C14	1.529310
C7	C12	1.528473
C8	C15	1.399295
C8	C16	1.391205
C9	H26	1.091790
C9	H25	1.092258
C9	H27	1.091020
C10	H30	1.091968
C10	H28	1.092430
C10	H29	1.091186
C11	H33	1.091685
C11	H31	1.091858
C11	H32	1.091455
C12	H35	1.086910
C12	H36	1.091312
C12	H34	1.090664
C13	H38	1.088768
C13	H37	1.090227
C13	H39	1.089618
C14	H41	1.086144
C14	H42	1.090628
C14	H40	1.091372
C15	H43	1.083472
C15	C18	1.382842
C16	H44	1.081422
C16	C19	1.390760
C17	C21	1.492764
C17	C19	1.388080
C17	C18	1.393859
C18	H45	1.084105
C19	H46	1.083919
C20	C23	1.457274
C21	H48	1.091711
C21	H47	1.088235
C22	C23	1.354822
C22	C24	1.421854
C24	H49	1.081792

Solvation input


CPCM Dielectric	-0.02186631Eh
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	-1782.31009196	Eh
Nuclear Repulsion	2443.38409530	Eh
Electronic Energy	-4225.69418726	Eh
One Electron Energy	-7298.16025212	Eh
Two Electron Energy	3072.46606486	Eh
Potential Energy	-3559.02998795	Eh
Kinetic Energy	1776.71989599	Eh
Virial Ratio	2.00314636
Dispersion correction	-0.026436572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.55023	-18.25643	1.29379
y	38.58139	-37.98360	0.59779
z	10.62204	-9.41007	1.21197
μ [Debye]			4.75535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.31009196	Eh
Final Single Point Energy	-1782.33652853
CPCM Dielectric	-0.02186631	Eh
Nuclear Repulsion	2443.3840953	Eh
Dispersion correction	-0.026436572	Eh

Report data

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