Pyridaben_CONF21_octanol

Title:	Pyridaben_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346046
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_CONF21_octanol
Cl	-1.248534	-2.534579	2.325313
S	-0.330111	-3.354571	-0.716778
O	-2.309762	0.149037	2.436527
N	-2.155694	0.646801	0.205329
N	-1.831374	0.301546	-1.029049
C	3.055669	2.393051	-1.114904
C	-2.681707	2.048342	0.365874
C	2.655122	0.946659	-0.843432
C	1.869020	3.312807	-0.799018
C	4.241895	2.769882	-0.218840
C	3.460415	2.619382	-2.570717
C	-4.094354	2.011124	0.949427
C	-2.749644	2.721528	-1.002012
C	-1.723624	2.850924	1.246076
C	2.698016	-0.048279	-1.819518
C	2.218386	0.571724	0.428109
C	1.858171	-1.710307	-0.280013
C	2.304305	-1.350569	-1.545856
C	1.826491	-0.727876	0.705951
C	-2.008891	-0.180381	1.301329
C	1.347159	-3.085103	0.002179
C	-1.091409	-1.833315	-0.267237
C	-1.453007	-1.492312	0.991091
C	-1.329812	-0.858827	-1.273133
H	2.129543	4.353648	-1.003705
H	0.998527	3.062400	-1.408965
H	1.571110	3.254467	0.248687
H	3.999954	2.679711	0.841192
H	5.108142	2.136093	-0.417788
H	4.541322	3.804979	-0.398305
H	4.327262	2.021474	-2.858259
H	2.648319	2.392295	-3.264071
H	3.728559	3.666976	-2.718560
H	-4.757252	1.405567	0.329328
H	-4.494022	3.025727	0.964769
H	-4.128991	1.631429	1.966615
H	-1.772818	2.815781	-1.474814
H	-3.141052	3.727885	-0.850492
H	-3.417714	2.207321	-1.691831
H	-2.048579	3.891780	1.263878
H	-0.711565	2.829601	0.837989
H	-1.687827	2.501203	2.274305
H	3.036683	0.180266	-2.820834
H	2.174832	1.302573	1.226592
H	2.336363	-2.090921	-2.337080
H	1.491095	-0.978708	1.705499
H	1.954914	-3.854932	-0.475549
H	1.319156	-3.296668	1.069575
H	-1.081244	-1.066549	-2.305090

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	1.705367
S2	C22	1.759512
S2	C21	1.844654
O3	C20	1.219719
N4	N5	1.322147
N4	C20	1.380941
N4	C7	1.505583
N5	C24	1.287481
C6	C9	1.534233
C6	C11	1.527886
C6	C10	1.533644
C6	C8	1.525184
C7	C12	1.528885
C7	C14	1.528665
C7	C13	1.526076
C8	C15	1.394448
C8	C16	1.395755
C9	H27	1.090798
C9	H25	1.092300
C9	H26	1.092015
C10	H30	1.092378
C10	H29	1.091628
C10	H28	1.091024
C11	H31	1.091603
C11	H33	1.091427
C11	H32	1.091700
C12	H35	1.090591
C12	H34	1.091172
C12	H36	1.086296
C13	H37	1.089318
C13	H38	1.090373
C13	H39	1.089301
C14	H41	1.091445
C14	H42	1.086665
C14	H40	1.090548
C15	H43	1.081463
C15	C18	1.387753
C16	C19	1.385546
C16	H44	1.083334
C17	C19	1.392228
C17	C21	1.493596
C17	C18	1.389534
C18	H45	1.084059
C19	H46	1.083745
C20	C23	1.458224
C21	H48	1.088521
C21	H47	1.090975
C22	C24	1.420665
C22	C23	1.352932
C24	H49	1.081605

Solvation input


CPCM Dielectric	-0.02178547Eh
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	-1782.30803048	Eh
Nuclear Repulsion	2529.42827707	Eh
Electronic Energy	-4311.73630755	Eh
One Electron Energy	-7470.19241373	Eh
Two Electron Energy	3158.45610618	Eh
Potential Energy	-3559.03971997	Eh
Kinetic Energy	1776.73168949	Eh
Virial Ratio	2.00313854
Dispersion correction	-0.030070720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.39384	-14.38360	1.01024
y	43.03336	-42.23656	0.79679
z	-14.06215	12.55970	-1.50245
μ [Debye]			5.02789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30803048	Eh
Final Single Point Energy	-1782.3381012
CPCM Dielectric	-0.02178547	Eh
Nuclear Repulsion	2529.42827707	Eh
Dispersion correction	-0.030070720	Eh

Report data

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