Pyridaben_CONF111_octanol

Title:	Pyridaben_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346092
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_CONF111_octanol
Cl	-2.865842	-2.617346	-1.538672
S	0.007814	-2.717975	-0.357631
O	-4.456316	-0.404430	-0.528913
N	-2.864875	0.518467	0.840520
N	-1.651861	0.497122	1.354602
C	4.872031	2.167413	-0.789402
C	-3.756300	1.632573	1.317058
C	3.983780	0.971929	-0.461729
C	6.214410	2.015367	-0.063410
C	5.147943	2.293317	-2.286422
C	4.182684	3.452505	-0.314379
C	-4.188562	2.496608	0.131375
C	-2.983044	2.517496	2.290442
C	-4.957356	1.043777	2.057745
C	3.475221	0.110158	-1.431885
C	3.643149	0.704959	0.865248
C	2.328685	-1.219703	0.227217
C	2.662579	-0.965017	-1.096202
C	2.833547	-0.366366	1.204354
C	-3.325783	-0.421085	-0.066965
C	1.501139	-2.406585	0.630905
C	-1.097749	-1.456841	0.107776
C	-2.351341	-1.430271	-0.417707
C	-0.801246	-0.414763	1.031056
H	6.864912	2.864417	-0.284924
H	6.094607	1.971902	1.020153
H	6.735372	1.108212	-0.376267
H	4.233798	2.437478	-2.865663
H	5.786088	3.159370	-2.470751
H	5.666313	1.419359	-2.685901
H	3.220377	3.595525	-0.810120
H	4.003550	3.448090	0.761940
H	4.803062	4.323431	-0.537613
H	-4.742999	3.357118	0.507960
H	-4.833580	1.974030	-0.569282
H	-3.321434	2.876239	-0.411849
H	-2.113878	2.989214	1.833195
H	-2.654999	1.981507	3.180068
H	-3.656392	3.311385	2.614844
H	-5.538744	1.858127	2.491786
H	-4.632526	0.398833	2.876112
H	-5.621926	0.474817	1.413272
H	3.705542	0.263997	-2.477447
H	4.010014	1.343045	1.660099
H	2.286546	-1.605871	-1.885173
H	2.592212	-0.540471	2.247088
H	2.066858	-3.331025	0.487206
H	1.242065	-2.374407	1.689844
H	0.161401	-0.332409	1.511856

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	1.711847
S2	C21	1.817742
S2	C22	1.740498
O3	C20	1.221384
N4	C7	1.504314
N4	C20	1.385180
N4	N5	1.317626
N5	C24	1.288318
C6	C10	1.527432
C6	C11	1.533723
C6	C9	1.533677
C6	C8	1.524973
C7	C12	1.529461
C7	C14	1.528998
C7	C13	1.525939
C8	C15	1.393730
C8	C16	1.395769
C9	H26	1.091032
C9	H25	1.092294
C9	H27	1.091884
C10	H30	1.091830
C10	H29	1.091446
C10	H28	1.091771
C11	H33	1.092344
C11	H32	1.091133
C11	H31	1.091901
C12	H36	1.091386
C12	H34	1.090731
C12	H35	1.086304
C13	H37	1.089515
C13	H39	1.090364
C13	H38	1.089189
C14	H40	1.090674
C14	H42	1.086607
C14	H41	1.091417
C15	H43	1.081626
C15	C18	1.388910
C16	C19	1.384986
C16	H44	1.083297
C17	C21	1.502160
C17	C19	1.392073
C17	C18	1.388448
C18	H45	1.083776
C19	H46	1.084366
C20	C23	1.446034
C21	H47	1.093287
C21	H48	1.090645
C22	C24	1.423477
C22	C23	1.359533
C24	H49	1.079185

Solvation input


CPCM Dielectric	-0.02549809Eh
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	-1782.31302066	Eh
Nuclear Repulsion	2366.38633284	Eh
Electronic Energy	-4148.69935350	Eh
One Electron Energy	-7143.90537171	Eh
Two Electron Energy	2995.20601821	Eh
Potential Energy	-3559.02471066	Eh
Kinetic Energy	1776.71169000	Eh
Virial Ratio	2.00315264
Dispersion correction	-0.024427794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.51573	-25.92957	2.58616
y	38.64614	-37.75691	0.88923
z	10.41765	-8.90569	1.51195
μ [Debye]			7.94285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.31302066	Eh
Final Single Point Energy	-1782.33744846
CPCM Dielectric	-0.02549809	Eh
Nuclear Repulsion	2366.38633284	Eh
Dispersion correction	-0.024427794	Eh

Report data

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