Pyridaben_CONF159_octanol

Title:	Pyridaben_CONF159_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346054
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_CONF159_octanol
Cl	-1.542808	-2.585090	2.087395
S	-0.210298	-3.140371	-0.875706
O	-2.909101	-0.050533	2.183572
N	-2.614268	0.557267	-0.007363
N	-2.096177	0.329123	-1.201442
C	3.922680	2.236659	-0.692153
C	-3.411761	1.828652	0.119630
C	3.206199	0.911624	-0.455967
C	3.470736	2.832946	-2.030793
C	3.634418	3.255688	0.409243
C	5.435365	1.985809	-0.733534
C	-2.725952	2.763335	1.115424
C	-4.844634	1.498039	0.538820
C	-3.466799	2.529378	-1.234789
C	3.334804	-0.123679	-1.388974
C	2.430022	0.658298	0.669831
C	1.957557	-1.597246	-0.063514
C	2.721935	-1.348667	-1.202397
C	1.814663	-0.574455	0.863383
C	-2.450143	-0.282636	1.077041
C	1.298205	-2.919723	0.148919
C	-1.141171	-1.716622	-0.430587
C	-1.687822	-1.490303	0.787876
C	-1.393141	-0.727562	-1.419586
H	3.697259	2.177890	-2.873357
H	2.395758	3.023931	-2.038342
H	3.977355	3.783175	-2.214830
H	4.164854	4.185947	0.197663
H	2.572052	3.497962	0.480226
H	3.967921	2.911217	1.390060
H	5.716267	1.297409	-1.532248
H	5.973964	2.920828	-0.904373
H	5.793319	1.564623	0.208117
H	-3.273708	3.705845	1.149996
H	-1.705423	2.986088	0.799089
H	-2.694788	2.366384	2.126597
H	-5.441736	2.409678	0.497181
H	-4.920239	1.104329	1.548446
H	-5.295411	0.779292	-0.147776
H	-3.957523	1.929138	-2.000290
H	-2.483880	2.819472	-1.602816
H	-4.052744	3.439702	-1.104358
H	3.932824	0.022744	-2.280336
H	2.292824	1.418290	1.427090
H	2.845643	-2.125651	-1.948221
H	1.228857	-0.737813	1.760619
H	1.937803	-3.743677	-0.173183
H	1.055280	-3.088913	1.196461
H	-0.991983	-0.837407	-2.418180

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	1.705385
S2	C22	1.758328
S2	C21	1.836879
O3	C20	1.220215
N4	C20	1.381415
N4	N5	1.321474
N4	C7	1.506168
N5	C24	1.287800
C6	C11	1.533902
C6	C10	1.527936
C6	C9	1.533548
C6	C8	1.524745
C7	C14	1.525941
C7	C12	1.528258
C7	C13	1.529101
C8	C15	1.399605
C8	C16	1.390700
C9	H25	1.091020
C9	H26	1.091838
C9	H27	1.092459
C10	H29	1.091951
C10	H28	1.091563
C10	H30	1.091736
C11	H33	1.091895
C11	H32	1.092490
C11	H31	1.091212
C12	H35	1.091406
C12	H36	1.086744
C12	H34	1.090668
C13	H38	1.086310
C13	H37	1.090573
C13	H39	1.091426
C14	H41	1.088911
C14	H42	1.090428
C14	H40	1.089537
C15	H43	1.083325
C15	C18	1.382395
C16	H44	1.081597
C16	C19	1.391334
C17	C19	1.387681
C17	C21	1.492923
C17	C18	1.393958
C18	H45	1.084095
C19	H46	1.083922
C20	C23	1.457124
C21	H47	1.091666
C21	H48	1.088569
C22	C24	1.421213
C22	C23	1.354511
C24	H49	1.081750

Solvation input


CPCM Dielectric	-0.02204720Eh
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	-1782.31020465	Eh
Nuclear Repulsion	2452.55787602	Eh
Electronic Energy	-4234.86808067	Eh
One Electron Energy	-7316.48202027	Eh
Two Electron Energy	3081.61393960	Eh
Potential Energy	-3559.02995096	Eh
Kinetic Energy	1776.71974632	Eh
Virial Ratio	2.00314651
Dispersion correction	-0.026735892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.41654	-17.27971	1.13683
y	40.60485	-39.81709	0.78777
z	-11.18747	9.83981	-1.34767
μ [Debye]			4.90847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.31020465	Eh
Final Single Point Energy	-1782.33694054
CPCM Dielectric	-0.0220472	Eh
Nuclear Repulsion	2452.55787602	Eh
Dispersion correction	-0.026735892	Eh

Report data

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