tolfenpyrad_CONF376_octanol

Title:	tolfenpyrad_CONF376_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/220959
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
tolfenpyrad_CONF376_octanol
Cl	2.917485	-1.635548	1.329912
O	-3.982038	-0.238548	1.523152
O	1.602642	1.902749	-1.082976
N	4.110697	0.493023	-1.644383
N	2.103465	1.569259	1.093609
N	4.902663	-0.554975	-1.812934
C	3.310393	0.360765	-0.566619
C	4.627656	-1.411812	-0.844888
C	3.629636	-0.869177	-0.024805
C	1.029132	2.391459	1.615684
C	5.329711	-2.718857	-0.711417
C	-0.310249	1.703118	1.563667
C	2.263473	1.348758	-0.214953
C	4.179029	1.590180	-2.585059
C	-0.565047	0.595774	2.369188
C	-1.314643	2.143604	0.711484
C	6.338757	-2.741162	0.432925
C	-2.780927	0.407048	1.471216
C	-1.785931	-0.054430	2.325247
C	-2.549967	1.511423	0.662306
C	-4.757281	-0.344150	0.398116
C	-6.448887	-0.664903	-1.806303
C	-4.241080	-0.796257	-0.808027
C	-6.106675	-0.046733	0.512969
C	-5.087832	-0.947230	-1.896349
C	-6.939813	-0.214873	-0.582895
C	-7.364643	-0.865705	-2.977031
H	0.992375	3.337001	1.072956
H	1.292266	2.629334	2.645871
H	4.592528	-3.511962	-0.563995
H	5.835918	-2.936035	-1.653409
H	2.717445	1.120729	1.754180
H	5.132700	1.522824	-3.099876
H	4.128104	2.544309	-2.067642
H	3.374377	1.532945	-3.315631
H	0.199594	0.231138	3.045317
H	-1.142214	3.005293	0.077968
H	7.106587	-1.978543	0.298316
H	5.859984	-2.566927	1.396964
H	6.836909	-3.709859	0.484420
H	-1.974295	-0.913869	2.956619
H	-3.318441	1.886905	-0.001561
H	-6.504257	0.308499	1.455664
H	-4.675196	-1.300083	-2.834136
H	-7.993524	0.017578	-0.480850
H	-7.914837	-1.805448	-2.891108
H	-6.814373	-0.897235	-3.917079
H	-8.105018	-0.068303	-3.049489
H	-3.188937	-1.034793	-0.905248

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	1.711649
O2	C21	1.370350
O2	C18	1.364610
O3	C13	1.223547
N4	C14	1.446822
N4	C7	1.348908
N4	N6	1.324356
N5	C10	1.450092
N5	C13	1.336622
N5	H32	1.007226
N6	C8	1.321708
C7	C13	1.481837
C7	C9	1.381389
C8	C11	1.489652
C8	C9	1.401083
C10	C12	1.506805
C10	H28	1.090850
C10	H29	1.089545
C11	C17	1.525841
C11	H30	1.092789
C11	H31	1.091220
C12	C15	1.392838
C12	C16	1.388903
C14	H35	1.088336
C14	H34	1.086589
C14	H33	1.085846
C15	C19	1.383927
C15	H36	1.083875
C16	C20	1.388559
C16	H37	1.083320
C17	H38	1.090537
C17	H40	1.090496
C17	H39	1.090391
C18	C19	1.390089
C18	C20	1.388280
C19	H41	1.082934
C20	H42	1.082709
C21	C23	1.387676
C21	C24	1.386547
C22	C27	1.499845
C22	C25	1.392942
C22	C26	1.392933
C23	C25	1.387165
C23	H49	1.083216
C24	C26	1.386834
C24	H43	1.083021
C25	H44	1.083613
C26	H45	1.083860
C27	H46	1.092343
C27	H48	1.090530
C27	H47	1.089716

Solvation input


CPCM Dielectric	-0.03225524Eh
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	-1588.52267959	Eh
Nuclear Repulsion	2451.85317281	Eh
Electronic Energy	-4040.37585240	Eh
One Electron Energy	-7042.39385246	Eh
Two Electron Energy	3002.01800006	Eh
Potential Energy	-3171.44832257	Eh
Kinetic Energy	1582.92564298	Eh
Virial Ratio	2.00353588
Dispersion correction	-0.023002812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.36172	6.79202	0.43030
y	0.22120	0.28549	0.50669
z	-10.78714	11.51702	0.72988
μ [Debye]			2.50932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.52267959	Eh
CPCM Dielectric	-0.03225524	Eh
Nuclear Repulsion	2451.85317281	Eh
Dispersion correction	-0.023002812	Eh

Report data

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