Pyridaben_CONF64_octanol

Title:	Pyridaben_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346021
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_CONF64_octanol
Cl	-2.202079	-2.123811	-2.135450
S	-0.194013	-3.433936	-0.031460
O	-3.180327	0.461270	-1.280126
N	-2.021562	0.599763	0.693034
N	-1.266368	0.031524	1.618660
C	3.278694	2.350815	-0.373005
C	-2.461123	2.007301	0.990526
C	2.857560	0.901908	-0.153489
C	3.103122	2.792006	-1.825396
C	2.420209	3.264439	0.511166
C	4.754209	2.515139	0.011890
C	-3.976996	2.045813	1.177269
C	-2.000943	2.937326	-0.133405
C	-1.803405	2.479245	2.284613
C	2.383983	0.083190	-1.177493
C	2.923657	0.345323	1.124649
C	2.002535	-1.749480	0.348904
C	1.964601	-1.217507	-0.934049
C	2.502049	-0.950261	1.372536
C	-2.418206	-0.037033	-0.466985
C	1.473402	-3.117348	0.663929
C	-0.978511	-1.897526	0.246690
C	-1.820116	-1.347359	-0.661906
C	-0.775037	-1.143493	1.437784
H	3.710693	2.202818	-2.514700
H	2.062965	2.727345	-2.151062
H	3.411384	3.833485	-1.932873
H	1.360670	3.177111	0.260946
H	2.530808	3.035821	1.572093
H	2.707624	4.308877	0.371461
H	4.934165	2.268232	1.059275
H	5.397543	1.876092	-0.595905
H	5.074205	3.548477	-0.139018
H	-4.273548	3.052820	1.473057
H	-4.287875	1.364404	1.970873
H	-4.524591	1.794815	0.272677
H	-2.498347	2.751702	-1.080736
H	-0.922820	2.858985	-0.286884
H	-2.216775	3.967032	0.153540
H	-0.715061	2.476431	2.226611
H	-2.103576	1.893646	3.151728
H	-2.121762	3.508037	2.454645
H	2.317246	0.455630	-2.190553
H	3.290785	0.933369	1.956915
H	1.576136	-1.807362	-1.756288
H	2.542091	-1.337824	2.384005
H	2.079958	-3.904150	0.209229
H	1.471091	-3.296716	1.738402
H	-0.192348	-1.541342	2.256732

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	1.708832
S2	C22	1.747387
S2	C21	1.834139
O3	C20	1.220792
N4	N5	1.322875
N4	C20	1.381477
N4	C7	1.504287
N5	C24	1.286385
C6	C9	1.528043
C6	C11	1.533718
C6	C10	1.534100
C6	C8	1.524753
C7	C12	1.527818
C7	C14	1.526429
C7	C13	1.529684
C8	C15	1.393972
C8	C16	1.395633
C9	H26	1.091864
C9	H27	1.091446
C9	H25	1.091524
C10	H30	1.092234
C10	H29	1.090901
C10	H28	1.092181
C11	H32	1.091638
C11	H33	1.092226
C11	H31	1.091037
C12	H34	1.090641
C12	H36	1.086806
C12	H35	1.091225
C13	H38	1.091807
C13	H39	1.090512
C13	H37	1.085957
C14	H41	1.088539
C14	H42	1.090264
C14	H40	1.089892
C15	H43	1.081414
C15	C18	1.388149
C16	H44	1.083166
C16	C19	1.384825
C17	C19	1.391434
C17	C21	1.500095
C17	C18	1.389389
C18	H45	1.083933
C19	H46	1.083918
C20	C23	1.453499
C21	H48	1.089344
C21	H47	1.092575
C22	C23	1.355186
C22	C24	1.424315
C24	H49	1.080965

Solvation input


CPCM Dielectric	-0.02520463Eh
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	-1782.30834568	Eh
Nuclear Repulsion	2514.40243237	Eh
Electronic Energy	-4296.71077804	Eh
One Electron Energy	-7440.19288322	Eh
Two Electron Energy	3143.48210518	Eh
Potential Energy	-3559.03655790	Eh
Kinetic Energy	1776.72821222	Eh
Virial Ratio	2.00314068
Dispersion correction	-0.028799392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.18088	-20.17104	2.00984
y	40.95513	-40.60781	0.34732
z	13.08293	-11.20673	1.87620
μ [Debye]			7.04413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30834568	Eh
Final Single Point Energy	-1782.33714507
CPCM Dielectric	-0.02520463	Eh
Nuclear Repulsion	2514.40243237	Eh
Dispersion correction	-0.028799392	Eh

Report data

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