Pyriproxyfen_CONF167_octanol

Title:	Pyriproxyfen_CONF167_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349210
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Pyriproxyfen_CONF167_octanol
O	2.289221	2.105958	-0.447253
O	2.723964	-0.533856	0.753886
O	-2.897133	0.353510	-1.040176
N	3.747165	-2.114805	-0.565208
C	3.770939	0.402858	0.493219
C	3.159015	1.785769	0.622790
C	4.910295	0.215175	1.476421
C	1.011104	1.657231	-0.490947
C	0.269921	1.231167	0.607796
C	0.408186	1.677690	-1.746084
C	-1.632784	0.832353	-0.811124
C	2.739075	-1.747735	0.195629
C	-1.041423	0.808533	0.443665
C	-0.908524	1.279769	-1.905048
C	-3.922230	0.657499	-0.193317
C	1.638676	-2.570153	0.467105
C	-4.918815	-0.301855	-0.059472
C	-4.020593	1.873380	0.473685
C	1.622014	-3.825090	-0.099388
C	3.713435	-3.332544	-1.107628
C	2.682227	-4.226706	-0.911156
C	-6.018093	-0.041620	0.744443
C	-5.122119	2.114617	1.283292
C	-6.123293	1.163596	1.425900
H	4.139544	0.273403	-0.527685
H	2.683403	1.916327	1.599919
H	3.964676	2.518951	0.563617
H	5.715329	0.917963	1.259349
H	4.584203	0.380301	2.504845
H	5.325598	-0.789748	1.406799
H	0.692954	1.202577	1.601845
H	0.975795	2.014271	-2.604882
H	-1.589623	0.455409	1.308290
H	-1.365003	1.300010	-2.886809
H	0.833737	-2.220631	1.100225
H	-4.831368	-1.243289	-0.587967
H	-3.254450	2.630949	0.367398
H	0.788427	-4.490328	0.085898
H	4.560303	-3.598294	-1.730390
H	2.703664	-5.203759	-1.372980
H	-6.792148	-0.791974	0.843138
H	-5.194999	3.060692	1.804402
H	-6.977662	1.360856	2.059882

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C8	1.355304
O1	C6	1.415646
O2	C12	1.336182
O2	C5	1.428824
O3	C15	1.363966
O3	C11	1.371253
N4	C20	1.333509
N4	C12	1.315241
C5	C7	1.516589
C5	H25	1.093103
C5	C6	1.517789
C6	H27	1.090939
C6	H26	1.094547
C7	H29	1.091448
C7	H28	1.090464
C7	H30	1.089584
C8	C9	1.392163
C8	C10	1.392587
C9	H31	1.080698
C9	C13	1.387509
C10	C14	1.384679
C10	H32	1.083052
C11	C13	1.387361
C11	C14	1.386147
C12	C16	1.400339
C13	H33	1.082957
C14	H34	1.082884
C15	C17	1.389768
C15	C18	1.390300
C16	H35	1.082097
C16	C19	1.376975
C17	H36	1.083168
C17	C22	1.386511
C18	H37	1.082674
C18	C23	1.388171
C19	C21	1.394387
C19	H38	1.082469
C20	H39	1.084270
C20	C21	1.378955
C21	H40	1.080913
C22	C24	1.388523
C22	H41	1.082559
C23	C24	1.388210
C23	H42	1.082555
C24	H43	1.082031

Solvation input


CPCM Dielectric	-0.02361338Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.07440889	Eh
Nuclear Repulsion	1923.62170839	Eh
Electronic Energy	-2977.69611728	Eh
One Electron Energy	-5254.61541099	Eh
Two Electron Energy	2276.91929371	Eh
Potential Energy	-2103.56031296	Eh
Kinetic Energy	1049.48590407	Eh
Virial Ratio	2.00437215
Dispersion correction	-0.019410966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.59066	-6.24876	0.34190
y	-0.08813	-0.23698	-0.32511
z	6.46520	-5.44481	1.02039
μ [Debye]			2.85745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07440889	Eh
Final Single Point Energy	-1054.09381985
CPCM Dielectric	-0.02361338	Eh
Nuclear Repulsion	1923.62170839	Eh
Dispersion correction	-0.019410966	Eh

Report data

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