Pyridaben_CONF130_octanol

Title:	Pyridaben_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346075
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_CONF130_octanol
Cl	-1.652315	-2.505780	-1.919221
S	-0.149324	-3.198812	0.934375
O	-2.915349	0.088644	-1.851658
N	-2.438990	0.620162	0.327139
N	-1.857321	0.330260	1.476825
C	3.699974	2.315102	0.165944
C	-3.151396	1.944504	0.280780
C	3.049249	0.940709	0.056988
C	3.255943	3.255010	-0.954021
C	3.325790	2.956748	1.507392
C	5.223134	2.153147	0.085016
C	-2.459963	2.856002	-0.733212
C	-3.075656	2.607625	1.653587
C	-4.627279	1.729509	-0.057507
C	3.297635	-0.030037	1.033814
C	2.214964	0.581683	-0.996720
C	1.911311	-1.645212	-0.105249
C	2.737643	-1.292818	0.960662
C	1.656554	-0.689029	-1.078427
C	-2.394835	-0.198012	-0.786164
C	1.290824	-2.999978	-0.191943
C	-1.061514	-1.735718	0.591981
C	-1.675051	-1.448260	-0.580353
C	-1.199795	-0.766903	1.621956
H	3.735528	4.227585	-0.830363
H	3.533608	2.882503	-1.941956
H	2.176860	3.422627	-0.948169
H	3.784066	3.944130	1.597914
H	2.245179	3.083220	1.599849
H	3.664433	2.364023	2.358413
H	5.523431	1.698489	-0.861218
H	5.716084	3.125545	0.156179
H	5.613643	1.529374	0.890858
H	-2.909795	3.848306	-0.683515
H	-2.553873	2.504819	-1.757665
H	-1.399022	2.962931	-0.499550
H	-3.609647	3.555986	1.586705
H	-2.055063	2.825456	1.964934
H	-3.553370	2.015095	2.433405
H	-5.089018	1.026938	0.638376
H	-4.791459	1.370736	-1.069681
H	-5.150952	2.681000	0.041591
H	3.947000	0.196859	1.870978
H	1.986390	1.287954	-1.782990
H	2.951383	-2.016704	1.738846
H	1.024836	-0.933652	-1.924433
H	0.994145	-3.244225	-1.210292
H	1.975522	-3.779929	0.145968
H	-0.740461	-0.925951	2.588303

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	1.706292
S2	C22	1.757831
S2	C21	1.839063
O3	C20	1.219993
N4	C20	1.382318
N4	N5	1.320666
N4	C7	1.504511
N5	C24	1.287311
C6	C10	1.533364
C6	C11	1.533882
C6	C9	1.528042
C6	C8	1.524556
C7	C13	1.526455
C7	C14	1.529344
C7	C12	1.528754
C8	C16	1.391126
C8	C15	1.399369
C9	H26	1.091730
C9	H27	1.092039
C9	H25	1.091419
C10	H30	1.090981
C10	H29	1.091908
C10	H28	1.092307
C11	H31	1.091902
C11	H32	1.092530
C11	H33	1.091316
C12	H35	1.087038
C12	H36	1.091617
C12	H34	1.090636
C13	H38	1.089035
C13	H37	1.090417
C13	H39	1.089687
C14	H41	1.086356
C14	H42	1.090591
C14	H40	1.091358
C15	H43	1.083513
C15	C18	1.383314
C16	H44	1.081335
C16	C19	1.390398
C17	C19	1.387899
C17	C21	1.492619
C17	C18	1.393977
C18	H45	1.084097
C19	H46	1.083805
C20	C23	1.457246
C21	H48	1.091475
C21	H47	1.088444
C22	C24	1.420765
C22	C23	1.354041
C24	H49	1.081716

Solvation input


CPCM Dielectric	-0.02182229Eh
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	-1782.30970212	Eh
Nuclear Repulsion	2480.17886524	Eh
Electronic Energy	-4262.48856736	Eh
One Electron Energy	-7371.76622807	Eh
Two Electron Energy	3109.27766071	Eh
Potential Energy	-3559.03306602	Eh
Kinetic Energy	1776.72336390	Eh
Virial Ratio	2.00314418
Dispersion correction	-0.027554984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.64900	-17.39701	1.25199
y	41.27990	-40.53276	0.74715
z	8.65472	-7.39034	1.26439
μ [Debye]			4.90533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30970212	Eh
Final Single Point Energy	-1782.3372571
CPCM Dielectric	-0.02182229	Eh
Nuclear Repulsion	2480.17886524	Eh
Dispersion correction	-0.027554984	Eh

Report data

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