Pyridaben_CONF20_octanol

Title:	Pyridaben_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346047
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_CONF20_octanol
Cl	0.370962	-0.951589	2.047425
S	-0.323391	-3.417961	0.007641
O	-1.246857	1.364478	1.505228
N	-2.648022	0.426850	-0.045293
N	-3.002671	-0.598531	-0.802948
C	3.422164	1.978167	0.045645
C	-3.452202	1.682869	-0.239951
C	2.758016	0.702882	-0.458644
C	4.862348	2.054233	-0.473236
C	2.676068	3.233732	-0.403477
C	3.431387	1.951382	1.579973
C	-4.083102	2.107589	1.086668
C	-4.579720	1.412785	-1.231852
C	-2.553269	2.774460	-0.821482
C	3.304090	-0.543746	-0.134632
C	1.588056	0.708883	-1.210388
C	1.482215	-1.706807	-1.205667
C	2.677871	-1.723123	-0.490638
C	0.963978	-0.475309	-1.583291
C	-1.595047	0.397742	0.846846
C	0.713106	-2.958636	-1.456904
C	-1.238512	-1.917837	0.113408
C	-0.905003	-0.886411	0.924769
C	-2.350468	-1.707348	-0.745494
H	4.891728	2.071464	-1.564521
H	5.350302	2.962930	-0.113581
H	5.465310	1.208545	-0.138956
H	3.179113	4.120439	-0.013457
H	2.645179	3.330887	-1.490531
H	1.648809	3.256343	-0.033503
H	3.885859	2.862223	1.976375
H	2.417064	1.883959	1.979230
H	3.998607	1.106216	1.973118
H	-3.355988	2.421718	1.829894
H	-4.683189	1.299514	1.508447
H	-4.749856	2.950856	0.903536
H	-4.217458	1.135215	-2.220530
H	-5.149471	2.336481	-1.336892
H	-5.266471	0.639994	-0.887888
H	-3.160366	3.652962	-1.043633
H	-2.097140	2.444273	-1.756594
H	-1.762898	3.085560	-0.143142
H	4.224541	-0.600134	0.434259
H	1.128635	1.641439	-1.508621
H	3.109706	-2.670100	-0.187168
H	0.048052	-0.430694	-2.162146
H	0.061567	-2.874763	-2.326446
H	1.360027	-3.825218	-1.602564
H	-2.696137	-2.498804	-1.397520

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	1.700791
S2	C22	1.760399
S2	C21	1.852079
O3	C20	1.220361
N4	C20	1.380404
N4	N5	1.323338
N4	C7	1.504055
N5	C24	1.287690
C6	C11	1.534589
C6	C9	1.532695
C6	C10	1.528010
C6	C8	1.523730
C7	C12	1.529163
C7	C13	1.525814
C7	C14	1.528996
C8	C15	1.399022
C8	C16	1.390669
C9	H26	1.092328
C9	H25	1.091816
C9	H27	1.091098
C10	H30	1.092087
C10	H29	1.091824
C10	H28	1.091521
C11	H31	1.092388
C11	H32	1.092155
C11	H33	1.091149
C12	H35	1.091324
C12	H34	1.086166
C12	H36	1.090503
C13	H38	1.090350
C13	H39	1.089561
C13	H37	1.088927
C14	H40	1.090726
C14	H41	1.091564
C14	H42	1.087021
C15	H43	1.083534
C15	C18	1.381963
C16	H44	1.081513
C16	C19	1.389547
C17	C18	1.393243
C17	C21	1.490545
C17	C19	1.388437
C18	H45	1.084131
C19	H46	1.084428
C20	C23	1.459891
C21	H48	1.091187
C21	H47	1.089789
C22	C24	1.420727
C22	C23	1.354022
C24	H49	1.082140

Solvation input


CPCM Dielectric	-0.02349187Eh
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	-1782.30592678	Eh
Nuclear Repulsion	2554.67341285	Eh
Electronic Energy	-4336.97933964	Eh
One Electron Energy	-7521.34079795	Eh
Two Electron Energy	3184.36145831	Eh
Potential Energy	-3559.04638021	Eh
Kinetic Energy	1776.74045343	Eh
Virial Ratio	2.00313241
Dispersion correction	-0.030638387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.61881	-6.02334	-0.40453
y	31.38409	-31.68924	-0.30516
z	-11.79651	10.16308	-1.63343
μ [Debye]			4.34704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30592678	Eh
Final Single Point Energy	-1782.33656517
CPCM Dielectric	-0.02349187	Eh
Nuclear Repulsion	2554.67341285	Eh
Dispersion correction	-0.030638387	Eh

Report data

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