tolfenpyrad_CONF326_octanol

Title:	tolfenpyrad_CONF326_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/221001
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
tolfenpyrad_CONF326_octanol
Cl	2.699504	-1.901667	0.546600
O	-3.936454	0.065173	-1.497687
O	2.765282	2.381553	-0.951618
N	5.183729	0.813328	-0.583995
N	1.931335	1.271544	0.835202
N	5.996402	-0.230958	-0.598148
C	3.936018	0.485677	-0.184770
C	5.290633	-1.281650	-0.218146
C	3.980015	-0.874493	0.059589
C	0.742185	2.071602	0.993549
C	5.890066	-2.638238	-0.082616
C	-0.493256	1.486227	0.350885
C	2.827862	1.468113	-0.141319
C	5.701575	2.108789	-0.970201
C	-1.746347	1.882524	0.810307
C	-0.435761	0.596080	-0.714322
C	6.275356	-2.960987	1.358573
C	-2.833158	0.526113	-0.836782
C	-2.913551	1.417739	0.226393
C	-1.594868	0.111834	-1.303172
C	-5.080112	-0.225392	-0.802794
C	-7.488255	-0.868740	0.471633
C	-6.287365	0.167032	-1.362477
C	-5.063197	-0.941342	0.385876
C	-7.475846	-0.163026	-0.729890
C	-6.262958	-1.250940	1.011095
C	-8.780603	-1.188305	1.162734
H	0.933905	3.066329	0.588368
H	0.569246	2.204767	2.061974
H	5.185665	-3.387115	-0.451341
H	6.772303	-2.697737	-0.721926
H	2.071754	0.521991	1.494047
H	5.410392	2.872443	-0.253642
H	5.355491	2.392573	-1.961602
H	6.784655	2.032974	-0.980078
H	-1.818648	2.574673	1.641548
H	0.516515	0.251600	-1.096701
H	5.410229	-2.931234	2.022206
H	6.709067	-3.959296	1.426501
H	7.011506	-2.251172	1.737448
H	-3.872139	1.752288	0.602647
H	-1.535776	-0.585584	-2.129622
H	-4.128135	-1.265863	0.825786
H	-8.412167	0.144780	-1.180804
H	-6.238268	-1.811597	1.938111
H	-8.645155	-1.939529	1.940369
H	-9.527857	-1.564462	0.462857
H	-9.206396	-0.301544	1.637420
H	-6.296642	0.720456	-2.293445

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	1.712301
O2	C21	1.369401
O2	C18	1.366208
O3	C13	1.222650
N4	C14	1.447598
N4	C7	1.350377
N4	N6	1.323318
N5	C10	1.441958
N5	C13	1.340147
N5	H32	1.007782
N6	C8	1.321539
C7	C13	1.481580
C7	C9	1.382646
C8	C11	1.489302
C8	C9	1.400226
C10	C12	1.510627
C10	H28	1.091059
C10	H29	1.090492
C11	C17	1.526316
C11	H30	1.092225
C11	H31	1.091146
C12	C15	1.392249
C12	C16	1.389364
C14	H34	1.087742
C14	H33	1.086928
C14	H35	1.085775
C15	C19	1.385405
C15	H36	1.084094
C16	C20	1.387360
C16	H37	1.082455
C17	H38	1.090751
C17	H39	1.090569
C17	H40	1.090551
C18	C19	1.389892
C18	C20	1.386546
C19	H41	1.082765
C20	H42	1.083007
C21	C24	1.387734
C21	C23	1.387336
C22	C27	1.499969
C22	C25	1.393501
C22	C26	1.392282
C23	C25	1.386215
C23	H49	1.083082
C24	C26	1.387867
C24	H43	1.083132
C25	H44	1.083866
C26	H45	1.083653
C27	H48	1.092232
C27	H47	1.090738
C27	H46	1.089679

Solvation input


CPCM Dielectric	-0.03072921Eh
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	-1588.52261923	Eh
Nuclear Repulsion	2412.86845386	Eh
Electronic Energy	-4001.39107309	Eh
One Electron Energy	-6963.81655789	Eh
Two Electron Energy	2962.42548480	Eh
Potential Energy	-3171.44118411	Eh
Kinetic Energy	1582.91856488	Eh
Virial Ratio	2.00354033
Dispersion correction	-0.022691192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.66768	9.06100	-0.60668
y	-0.93347	0.79589	-0.13758
z	7.27031	-5.20486	2.06544
μ [Debye]			5.48289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.52261923	Eh
CPCM Dielectric	-0.03072921	Eh
Nuclear Repulsion	2412.86845386	Eh
Dispersion correction	-0.022691192	Eh

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