Pyridaben_CONF93_octanol

Title:	Pyridaben_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346008
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_CONF93_octanol
Cl	-2.585771	-2.434457	-1.793811
S	0.005738	-2.919496	-0.116931
O	-4.096483	-0.111557	-0.925332
N	-2.675314	0.578843	0.734996
N	-1.595860	0.384375	1.467220
C	4.519473	2.195332	-0.751857
C	-3.506437	1.778166	1.107418
C	3.748623	0.955416	-0.311332
C	5.686969	1.783158	-1.656680
C	3.573305	3.115563	-1.532970
C	5.083363	2.978340	0.433036
C	-4.853159	1.310654	1.657281
C	-3.675015	2.694581	-0.104969
C	-2.788775	2.567708	2.198311
C	3.233669	0.076279	-1.269982
C	3.501105	0.650692	1.022993
C	2.261797	-1.339532	0.424657
C	2.508596	-1.046981	-0.914759
C	2.768423	-0.474887	1.384266
C	-3.070943	-0.271969	-0.281712
C	1.506665	-2.568239	0.845561
C	-1.031358	-1.560623	0.210141
C	-2.159381	-1.370365	-0.523524
C	-0.808885	-0.610946	1.247680
H	6.248137	2.663667	-1.977454
H	6.380343	1.119708	-1.135997
H	5.349906	1.269613	-2.558089
H	4.098150	4.017757	-1.855739
H	3.175862	2.630801	-2.426354
H	2.725264	3.427209	-0.919784
H	5.638113	3.845358	0.070034
H	4.298728	3.353045	1.093160
H	5.772661	2.380537	1.032862
H	-5.418603	2.178433	2.000280
H	-4.713827	0.649578	2.514451
H	-5.461458	0.794666	0.918445
H	-4.130223	3.629662	0.224553
H	-4.313924	2.275901	-0.877374
H	-2.708245	2.939500	-0.548908
H	-2.660136	1.999917	3.118415
H	-3.404874	3.436725	2.431467
H	-1.812711	2.932464	1.878787
H	3.394171	0.268983	-2.323894
H	3.870022	1.290634	1.813016
H	2.124945	-1.695554	-1.693386
H	2.591859	-0.675038	2.435243
H	2.105436	-3.467484	0.677030
H	1.279223	-2.554046	1.911968
H	0.035068	-0.683267	1.917051

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	1.711061
S2	C21	1.817293
S2	C22	1.740425
O3	C20	1.221356
N4	N5	1.318784
N4	C20	1.383509
N4	C7	1.505935
N5	C24	1.287708
C6	C11	1.528085
C6	C9	1.533505
C6	C10	1.533687
C6	C8	1.525013
C7	C12	1.527932
C7	C13	1.529090
C7	C14	1.525930
C8	C16	1.390879
C8	C15	1.398953
C9	H25	1.092292
C9	H27	1.090815
C9	H26	1.091808
C10	H30	1.091922
C10	H28	1.092518
C10	H29	1.091371
C11	H31	1.091439
C11	H33	1.091921
C11	H32	1.091705
C12	H36	1.087267
C12	H34	1.091062
C12	H35	1.091410
C13	H39	1.091655
C13	H37	1.090952
C13	H38	1.086327
C14	H42	1.089882
C14	H40	1.088819
C14	H41	1.090472
C15	H43	1.083340
C15	C18	1.383339
C16	H44	1.081555
C16	C19	1.390780
C17	C21	1.502367
C17	C19	1.387491
C17	C18	1.393029
C18	H45	1.083557
C19	H46	1.084338
C20	C23	1.447720
C21	H47	1.093422
C21	H48	1.090484
C22	C23	1.359006
C22	C24	1.424032
C24	H49	1.079604

Solvation input


CPCM Dielectric	-0.02569198Eh
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	-1782.31293477	Eh
Nuclear Repulsion	2395.25517830	Eh
Electronic Energy	-4177.56811307	Eh
One Electron Energy	-7201.76152518	Eh
Two Electron Energy	3024.19341211	Eh
Potential Energy	-3559.02551983	Eh
Kinetic Energy	1776.71258506	Eh
Virial Ratio	2.00315209
Dispersion correction	-0.024871822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.97660	-23.61381	2.36280
y	38.99708	-38.30109	0.69599
z	9.97210	-8.26365	1.70845
μ [Debye]			7.61946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.31293477	Eh
Final Single Point Energy	-1782.33780659
CPCM Dielectric	-0.02569198	Eh
Nuclear Repulsion	2395.2551783	Eh
Dispersion correction	-0.024871822	Eh

Report data

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