Pyridaben_CONF115_octanol

Title:	Pyridaben_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346088
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_CONF115_octanol
Cl	-1.615996	-2.189856	2.695701
S	-0.073502	-3.231060	0.153120
O	-3.055427	0.286324	2.214350
N	-2.451113	0.573201	0.020260
N	-1.853611	0.125883	-1.068908
C	3.827032	2.272759	-0.708911
C	-3.161378	1.890285	-0.123149
C	3.171349	0.903663	-0.851887
C	3.997046	2.977656	-2.053810
C	2.947774	3.153326	0.188179
C	5.210920	2.116716	-0.067457
C	-2.950261	2.429856	-1.535261
C	-2.570206	2.901949	0.859831
C	-4.661046	1.691334	0.095556
C	2.738029	0.394668	-2.071534
C	2.958610	0.110350	0.280091
C	1.879545	-1.609413	-1.023761
C	2.099432	-0.837494	-2.155485
C	2.328763	-1.118682	0.200348
C	-2.462215	-0.110831	1.223536
C	1.169310	-2.927052	-1.146928
C	-1.020763	-1.767382	0.114188
C	-1.682004	-1.333002	1.216680
C	-1.182292	-0.972513	-1.055584
H	4.470378	3.949333	-1.901975
H	4.631416	2.412680	-2.739734
H	3.041625	3.159519	-2.549908
H	3.392216	4.144367	0.304877
H	1.951087	3.285397	-0.238434
H	2.826771	2.730938	1.186921
H	5.689843	3.092047	0.044766
H	5.157865	1.666185	0.924832
H	5.866020	1.494352	-0.680378
H	-3.365713	1.780259	-2.304306
H	-1.900172	2.608358	-1.764877
H	-3.468156	3.387320	-1.597936
H	-3.018465	3.878198	0.671262
H	-1.492864	3.001182	0.714709
H	-2.756784	2.652550	1.900583
H	-4.909829	1.394522	1.110761
H	-5.058317	0.941972	-0.591262
H	-5.176942	2.630553	-0.108079
H	2.876655	0.957824	-2.984303
H	3.280436	0.458608	1.254150
H	1.758224	-1.191484	-3.121704
H	2.169722	-1.690568	1.106919
H	0.722109	-3.043084	-2.134457
H	1.858906	-3.765422	-1.017156
H	-0.754164	-1.266218	-2.002798

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	1.710573
S2	C21	1.824041
S2	C22	1.743896
O3	C20	1.221206
N4	N5	1.320375
N4	C20	1.384159
N4	C7	1.503247
N5	C24	1.287370
C6	C9	1.527919
C6	C11	1.533284
C6	C10	1.534035
C6	C8	1.524725
C7	C12	1.526358
C7	C14	1.528534
C7	C13	1.529444
C8	C16	1.398563
C8	C15	1.390820
C9	H25	1.091445
C9	H26	1.091840
C9	H27	1.091795
C10	H29	1.092166
C10	H28	1.092387
C10	H30	1.091118
C11	H32	1.091069
C11	H31	1.092352
C11	H33	1.091863
C12	H35	1.089621
C12	H36	1.090358
C12	H34	1.089039
C13	H39	1.086359
C13	H38	1.091592
C13	H37	1.090668
C14	H40	1.086569
C14	H42	1.090756
C14	H41	1.091369
C15	C18	1.390351
C15	H43	1.081438
C16	H44	1.083350
C16	C19	1.383324
C17	C21	1.501924
C17	C18	1.387447
C17	C19	1.393218
C18	H45	1.084118
C19	H46	1.083614
C20	C23	1.449992
C21	H48	1.093274
C21	H47	1.090259
C22	C23	1.356987
C22	C24	1.423473
C24	H49	1.080172

Solvation input


CPCM Dielectric	-0.02514748Eh
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	-1782.31158997	Eh
Nuclear Repulsion	2453.25037808	Eh
Electronic Energy	-4235.56196805	Eh
One Electron Energy	-7317.86460712	Eh
Two Electron Energy	3082.30263907	Eh
Potential Energy	-3559.03236129	Eh
Kinetic Energy	1776.72077132	Eh
Virial Ratio	2.00314671
Dispersion correction	-0.026226886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.73983	-17.27451	1.46532
y	39.66895	-39.27384	0.39510
z	-19.15804	16.75099	-2.40705
μ [Debye]			7.23282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.31158997	Eh
Final Single Point Energy	-1782.33781686
CPCM Dielectric	-0.02514748	Eh
Nuclear Repulsion	2453.25037808	Eh
Dispersion correction	-0.026226886	Eh

Report data

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