tolfenpyrad_CONF322_octanol

Title:	tolfenpyrad_CONF322_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/221005
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
tolfenpyrad_CONF322_octanol
Cl	3.221356	-1.748070	1.072141
O	-3.819562	-1.271533	-0.266945
O	2.454154	2.338908	-0.879601
N	5.046706	1.093156	-0.781322
N	1.934679	1.239306	1.026575
N	5.998877	0.175669	-0.806784
C	3.933798	0.660135	-0.146923
C	5.528334	-0.897498	-0.195683
C	4.226025	-0.635035	0.244111
C	0.653428	1.866967	1.242964
C	6.320007	-2.153257	-0.068891
C	-0.524168	1.007163	0.847256
C	2.710033	1.488931	-0.038094
C	5.308296	2.383169	-1.386253
C	-1.731161	1.145998	1.526518
C	-0.461713	0.098238	-0.203141
C	5.886747	-3.228062	-1.062227
C	-2.771416	-0.477868	0.106536
C	-2.852462	0.413668	1.169065
C	-1.576638	-0.636628	-0.578692
C	-5.084859	-0.753025	-0.330818
C	-7.729079	0.150113	-0.519692
C	-6.129992	-1.579364	0.055517
C	-5.347528	0.522335	-0.812844
C	-7.436647	-1.126611	-0.045967
C	-6.661184	0.960866	-0.896259
C	-9.147274	0.621038	-0.650936
H	0.630958	2.807533	0.691873
H	0.575652	2.128336	2.299097
H	7.373488	-1.914129	-0.222500
H	6.233082	-2.538826	0.949491
H	2.215108	0.538862	1.695212
H	5.054970	3.191516	-0.705603
H	4.753145	2.503984	-2.313202
H	6.371717	2.425091	-1.600441
H	-1.801463	1.834451	2.360908
H	0.458620	-0.047942	-0.754170
H	4.845263	-3.516823	-0.916709
H	5.997489	-2.883081	-2.090715
H	6.495648	-4.124999	-0.943911
H	-3.773777	0.534143	1.725333
H	-1.516056	-1.337321	-1.402144
H	-4.542911	1.175798	-1.126464
H	-8.243329	-1.782640	0.259660
H	-6.853767	1.959234	-1.271316
H	-9.215840	1.707919	-0.607371
H	-9.780800	0.214495	0.137771
H	-9.581469	0.308342	-1.603421
H	-5.921997	-2.573451	0.431672

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	1.712846
O2	C21	1.368907
O2	C18	1.366749
O3	C13	1.223139
N4	C14	1.448622
N4	C7	1.352233
N4	N6	1.322520
N5	C10	1.443048
N5	C13	1.340525
N5	H32	1.008136
N6	C8	1.321568
C7	C13	1.482008
C7	C9	1.384113
C8	C11	1.489884
C8	C9	1.399398
C10	C12	1.510821
C10	H29	1.090770
C10	H28	1.090353
C11	C17	1.526315
C11	H31	1.092392
C11	H30	1.091146
C12	C15	1.391943
C12	C16	1.390460
C14	H34	1.087209
C14	H33	1.086685
C14	H35	1.085587
C15	C19	1.386144
C15	H36	1.084028
C16	C20	1.387128
C16	H37	1.082596
C17	H40	1.090530
C17	H38	1.090526
C17	H39	1.090442
C18	C19	1.389379
C18	C20	1.386447
C19	H41	1.082945
C20	H42	1.082919
C21	C24	1.388484
C21	C23	1.387225
C22	C27	1.500091
C22	C25	1.392823
C22	C26	1.392668
C23	C25	1.386590
C23	H49	1.083034
C24	C26	1.387429
C24	H43	1.082950
C25	H44	1.083752
C26	H45	1.083741
C27	H48	1.092489
C27	H47	1.090271
C27	H46	1.089913

Solvation input


CPCM Dielectric	-0.02911620Eh
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	-1588.52255060	Eh
Nuclear Repulsion	2408.69372461	Eh
Electronic Energy	-3997.21627522	Eh
One Electron Energy	-6955.48613192	Eh
Two Electron Energy	2958.26985670	Eh
Potential Energy	-3171.43146720	Eh
Kinetic Energy	1582.90891660	Eh
Virial Ratio	2.00354640
Dispersion correction	-0.022544119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.31052	12.76391	-0.54661
y	3.51184	-3.13018	0.38166
z	-5.44104	6.81340	1.37235
μ [Debye]			3.87805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.5225506	Eh
CPCM Dielectric	-0.0291162	Eh
Nuclear Repulsion	2408.69372461	Eh
Dispersion correction	-0.022544119	Eh

Report data

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