Pyridaben_CONF138_octanol

Title:	Pyridaben_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346068
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_CONF138_octanol
Cl	-1.280487	-2.381738	2.327569
S	-0.248701	-3.210404	-0.693345
O	-2.626316	0.166702	2.329134
N	-2.561139	0.566907	0.073736
N	-2.173665	0.221064	-1.140891
C	3.709161	2.278509	-1.011752
C	-3.299331	1.875614	0.170091
C	3.075169	0.933134	-0.673444
C	3.456192	3.326025	0.071235
C	5.224406	2.096713	-1.164984
C	3.126869	2.801591	-2.330803
C	-3.499919	2.446811	-1.230420
C	-2.463504	2.867782	0.978325
C	-4.679411	1.653467	0.790365
C	2.384610	0.696517	0.510538
C	3.183878	-0.133520	-1.572835
C	1.944517	-1.599528	-0.109226
C	1.829530	-0.547935	0.789253
C	2.627365	-1.370261	-1.302687
C	-2.289375	-0.174143	1.207659
C	1.337397	-2.930145	0.191669
C	-1.143296	-1.754039	-0.287443
C	-1.564542	-1.411786	0.953505
C	-1.498811	-0.858879	-1.332748
H	3.922390	4.270882	-0.214200
H	2.391743	3.521183	0.216402
H	3.880565	3.036794	1.034531
H	5.475103	1.385374	-1.953488
H	5.698725	3.047111	-1.420334
H	5.677529	1.738312	-0.238430
H	2.046139	2.940275	-2.261283
H	3.569826	3.767458	-2.583719
H	3.321846	2.127116	-3.165864
H	-4.045928	3.384141	-1.121943
H	-4.092505	1.793258	-1.869153
H	-2.562571	2.668653	-1.737473
H	-2.960432	3.838688	0.969738
H	-1.476426	2.999274	0.531737
H	-2.336244	2.575065	2.017119
H	-4.643494	1.370460	1.837997
H	-5.234201	0.889362	0.243287
H	-5.246199	2.582573	0.720908
H	2.269058	1.480331	1.246732
H	3.718047	-0.001526	-2.506018
H	1.314636	-0.696027	1.731224
H	2.730936	-2.171144	-2.025860
H	1.964605	-3.748278	-0.167936
H	1.191283	-3.076940	1.260220
H	-1.204127	-1.063825	-2.353332

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	1.705739
S2	C22	1.756717
S2	C21	1.837798
O3	C20	1.219594
N4	N5	1.321008
N4	C20	1.381590
N4	C7	1.505631
N5	C24	1.287833
C6	C10	1.533785
C6	C9	1.527791
C6	C11	1.533810
C6	C8	1.525265
C7	C12	1.525756
C7	C14	1.529284
C7	C13	1.528478
C8	C16	1.399454
C8	C15	1.390925
C9	H26	1.091885
C9	H25	1.091590
C9	H27	1.091644
C10	H30	1.091913
C10	H29	1.092446
C10	H28	1.091142
C11	H33	1.090990
C11	H31	1.091807
C11	H32	1.092280
C12	H36	1.088549
C12	H34	1.090175
C12	H35	1.089160
C13	H38	1.091354
C13	H37	1.090720
C13	H39	1.086725
C14	H40	1.085779
C14	H42	1.090555
C14	H41	1.091303
C15	H43	1.081526
C15	C18	1.390847
C16	H44	1.083323
C16	C19	1.382829
C17	C18	1.387924
C17	C21	1.493209
C17	C19	1.393985
C18	H45	1.083677
C19	H46	1.084029
C20	C23	1.456618
C21	H47	1.091809
C21	H48	1.088439
C22	C24	1.421395
C22	C23	1.354451
C24	H49	1.081866

Solvation input


CPCM Dielectric	-0.02184716Eh
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	-1782.30985519	Eh
Nuclear Repulsion	2466.97124347	Eh
Electronic Energy	-4249.28109867	Eh
One Electron Energy	-7345.33800059	Eh
Two Electron Energy	3096.05690193	Eh
Potential Energy	-3559.03643671	Eh
Kinetic Energy	1776.72658152	Eh
Virial Ratio	2.00314245
Dispersion correction	-0.027106434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.59956	-15.60377	0.99579
y	40.30603	-39.63893	0.66709
z	-14.54222	13.04951	-1.49271
μ [Debye]			4.86593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30985519	Eh
Final Single Point Energy	-1782.33696163
CPCM Dielectric	-0.02184716	Eh
Nuclear Repulsion	2466.97124347	Eh
Dispersion correction	-0.027106434	Eh

Report data

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