tolfenpyrad_CONF11_octanol

Title:	tolfenpyrad_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/221235
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
tolfenpyrad_CONF11_octanol
Cl	3.150764	-1.823894	1.050151
O	-4.021383	-0.890445	1.156164
O	1.984677	2.169024	-0.910546
N	4.446073	0.799133	-1.455442
N	1.985623	1.221932	1.141697
N	5.324845	-0.163258	-1.681196
C	3.552630	0.463922	-0.497430
C	5.022936	-1.167581	-0.877549
C	3.911063	-0.813878	-0.105204
C	0.847904	1.957267	1.662021
C	5.826703	-2.420554	-0.831334
C	-0.453953	1.213780	1.511665
C	2.437001	1.359166	-0.110921
C	4.551033	2.026932	-2.216548
C	-1.058674	1.074510	0.264126
C	-1.076432	0.634952	2.611158
C	6.825804	-2.427723	0.322444
C	-2.863281	-0.172752	1.230978
C	-2.247904	0.381890	0.113548
C	-2.277439	-0.047739	2.481855
C	-4.969653	-0.563540	0.222062
C	-6.996395	-0.013216	-1.626445
C	-5.560618	-1.599083	-0.485290
C	-5.385063	0.745783	0.021620
C	-6.569946	-1.318612	-1.394344
C	-6.386446	1.007909	-0.901462
C	-8.061962	0.281388	-2.640056
H	0.799577	2.924243	1.162371
H	1.043345	2.156087	2.715624
H	5.159249	-3.280826	-0.745907
H	6.357289	-2.530274	-1.778590
H	2.402733	0.538429	1.753318
H	3.756439	2.102747	-2.954964
H	5.509113	2.004391	-2.726760
H	4.520965	2.894715	-1.563212
H	-0.598987	1.512475	-0.612723
H	-0.628378	0.727464	3.593622
H	7.529452	-1.598701	0.238379
H	6.325561	-2.344198	1.287980
H	7.401527	-3.353920	0.327616
H	-2.686610	0.283100	-0.871202
H	-2.757888	-0.482337	3.349621
H	-4.939606	1.560489	0.579205
H	-7.028238	-2.136886	-1.937492
H	-6.703057	2.033498	-1.050716
H	-8.535605	1.245591	-2.456186
H	-8.842043	-0.480366	-2.635289
H	-7.649537	0.310988	-3.651170
H	-5.238243	-2.619892	-0.320929

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	C9	1.712610
O2	C21	1.370631
O2	C18	1.364507
O3	C13	1.224691
N4	C14	1.448375
N4	C7	1.352181
N4	N6	1.322649
N5	C10	1.451158
N5	C13	1.338517
N5	H32	1.007590
N6	C8	1.321235
C7	C13	1.481715
C7	C9	1.383867
C8	C11	1.489335
C8	C9	1.399244
C10	C12	1.506722
C10	H29	1.089865
C10	H28	1.089508
C11	C17	1.526256
C11	H30	1.092182
C11	H31	1.091263
C12	C15	1.393355
C12	C16	1.389751
C14	H33	1.087376
C14	H35	1.086646
C14	H34	1.085699
C15	C19	1.384436
C15	H36	1.082585
C16	C20	1.387517
C16	H37	1.083765
C17	H39	1.090633
C17	H38	1.090626
C17	H40	1.090562
C18	C19	1.391031
C18	C20	1.386915
C19	H41	1.082569
C20	H42	1.082924
C21	C24	1.388189
C21	C23	1.386339
C22	C27	1.499877
C22	C26	1.392959
C22	C25	1.392763
C23	C25	1.387006
C23	H49	1.083047
C24	C26	1.386924
C24	H43	1.083088
C25	H44	1.083796
C26	H45	1.083675
C27	H48	1.092393
C27	H47	1.090329
C27	H46	1.089878

Solvation input


CPCM Dielectric	-0.02799918Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1588.52234619	Eh
Nuclear Repulsion	2421.89208776	Eh
Electronic Energy	-4010.41443396	Eh
One Electron Energy	-6982.16925389	Eh
Two Electron Energy	2971.75481993	Eh
Potential Energy	-3171.44802857	Eh
Kinetic Energy	1582.92568238	Eh
Virial Ratio	2.00353565
Dispersion correction	-0.022369011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.07194	7.99770	-0.07424
y	4.33028	-4.02019	0.31009
z	-8.69230	9.48738	0.79508
μ [Debye]			2.17738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.52234619	Eh
CPCM Dielectric	-0.02799918	Eh
Nuclear Repulsion	2421.89208776	Eh
Dispersion correction	-0.022369011	Eh

Report data

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