Pyridaben_CONF48_octanol

Title:	Pyridaben_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346031
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_CONF48_octanol
Cl	-1.018168	-2.136431	-2.299057
S	-0.398299	-3.410180	0.681493
O	-2.090175	0.541169	-2.099012
N	-2.299283	0.627096	0.181347
N	-2.101883	0.090352	1.372588
C	3.260986	2.294198	0.512770
C	-2.935024	1.990599	0.184027
C	2.756175	0.865365	0.340655
C	3.559610	2.969173	-0.825129
C	2.194348	3.120947	1.241369
C	4.548945	2.281565	1.344845
C	-1.950173	3.015189	-0.378600
C	-3.271418	2.388631	1.618226
C	-4.239227	1.953345	-0.613288
C	2.450668	0.092153	1.467197
C	2.570725	0.271957	-0.902527
C	1.802443	-1.789633	0.101448
C	1.984666	-1.204734	1.354281
C	2.098036	-1.031310	-1.020754
C	-1.941235	0.018665	-1.006753
C	1.278239	-3.182787	-0.045043
C	-1.140474	-1.849674	0.372584
C	-1.371684	-1.312673	-0.848697
C	-1.548319	-1.066217	1.486109
H	3.915490	3.986533	-0.652516
H	4.336092	2.447115	-1.387575
H	2.673735	3.041551	-1.459203
H	1.969325	2.721850	2.231583
H	2.533655	4.150841	1.374196
H	1.261010	3.150890	0.675409
H	4.925526	3.298333	1.478089
H	4.392883	1.860278	2.339084
H	5.332754	1.699217	0.856441
H	-1.714138	2.854048	-1.426919
H	-1.018845	3.010857	0.190404
H	-2.384762	4.011498	-0.288199
H	-2.391330	2.466260	2.254414
H	-3.978695	1.706641	2.088516
H	-3.738447	3.373132	1.580877
H	-4.752874	2.907103	-0.486787
H	-4.902735	1.171843	-0.239336
H	-4.091988	1.800632	-1.678384
H	2.577340	0.508081	2.459513
H	2.786543	0.817444	-1.811025
H	1.754198	-1.766992	2.252034
H	1.963402	-1.455633	-2.008217
H	1.270009	-3.493076	-1.088302
H	1.885510	-3.902761	0.507674
H	-1.400991	-1.428992	2.494795

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	1.705021
S2	C22	1.755400
S2	C21	1.841288
O3	C20	1.219928
N4	C20	1.382016
N4	N5	1.321407
N4	C7	1.504432
N5	C24	1.287234
C6	C10	1.533652
C6	C9	1.527986
C6	C11	1.533410
C6	C8	1.525130
C7	C13	1.525948
C7	C14	1.529067
C7	C12	1.528485
C8	C15	1.400103
C8	C16	1.389973
C9	H25	1.091543
C9	H26	1.091703
C9	H27	1.091816
C10	H29	1.092453
C10	H28	1.091072
C10	H30	1.091937
C11	H33	1.091799
C11	H32	1.091031
C11	H31	1.092421
C12	H36	1.090721
C12	H34	1.086578
C12	H35	1.091401
C13	H37	1.088722
C13	H39	1.090300
C13	H38	1.089277
C14	H42	1.086016
C14	H40	1.090637
C14	H41	1.091251
C15	C18	1.382687
C15	H43	1.083390
C16	C19	1.391372
C16	H44	1.081435
C17	C19	1.386278
C17	C21	1.495703
C17	C18	1.394598
C18	H45	1.084071
C19	H46	1.083171
C20	C23	1.456651
C21	H47	1.088456
C21	H48	1.092079
C22	C24	1.421295
C22	C23	1.354015
C24	H49	1.082016

Solvation input


CPCM Dielectric	-0.02221070Eh
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	-1782.30787904	Eh
Nuclear Repulsion	2525.18187369	Eh
Electronic Energy	-4307.48975274	Eh
One Electron Energy	-7462.00564169	Eh
Two Electron Energy	3154.51588895	Eh
Potential Energy	-3559.04117387	Eh
Kinetic Energy	1776.73329483	Eh
Virial Ratio	2.00313755
Dispersion correction	-0.028932552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.26965	-13.47220	0.79745
y	40.05976	-39.64548	0.41428
z	13.18081	-11.64113	1.53968
μ [Debye]			4.53138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30787904	Eh
Final Single Point Energy	-1782.33681159
CPCM Dielectric	-0.0222107	Eh
Nuclear Repulsion	2525.18187369	Eh
Dispersion correction	-0.028932552	Eh

Report data

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