Pyriproxyfen_CONF520_octanol

Title:	Pyriproxyfen_CONF520_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349132
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_CONF520_octanol
O	1.452780	0.668603	0.286149
O	3.137415	-1.511448	0.020381
O	-3.583164	2.711051	-0.569303
N	5.271410	-2.336807	-0.196180
C	3.613734	-0.181768	-0.212442
C	2.424045	0.593302	-0.736571
C	4.220765	0.415970	1.044008
C	0.236662	1.181913	0.010358
C	-0.665689	1.222391	1.074315
C	-0.159048	1.657692	-1.234405
C	-2.341788	2.166258	-0.357238
C	3.988685	-2.541090	0.009762
C	-1.942422	1.717506	0.897263
C	-1.452576	2.136178	-1.414481
C	-4.703472	2.045863	-0.163968
C	3.435143	-3.810053	0.218077
C	-4.769756	0.661886	-0.050078
C	-5.823603	2.826750	0.099046
C	4.287850	-4.890654	0.209484
C	6.082980	-3.394561	-0.201799
C	5.650705	-4.688607	-0.003867
C	-5.962254	0.070349	0.344616
C	-7.009592	2.219886	0.481915
C	-7.084721	0.839712	0.614945
H	4.359864	-0.189042	-1.012370
H	2.754269	1.593345	-1.037485
H	2.026100	0.091285	-1.625125
H	3.532042	0.379181	1.887542
H	5.131144	-0.109553	1.326045
H	4.484977	1.459045	0.868918
H	-0.355403	0.865907	2.048611
H	0.512848	1.660496	-2.081607
H	-2.623755	1.750429	1.738260
H	-1.759059	2.494964	-2.389111
H	2.370755	-3.923445	0.376313
H	-3.908401	0.042577	-0.265014
H	-5.761326	3.903603	0.001409
H	3.897308	-5.887806	0.366433
H	7.132746	-3.184893	-0.372343
H	6.350382	-5.512313	-0.015544
H	-6.008627	-1.006994	0.437146
H	-7.877353	2.833946	0.686059
H	-8.008804	0.368918	0.923554

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	C6	1.412438
O1	C8	1.348514
O2	C5	1.431480
O2	C12	1.336015
O3	C11	1.372146
O3	C15	1.364500
N4	C12	1.315115
N4	C20	1.333237
C5	H25	1.093914
C5	C6	1.513540
C5	C7	1.518040
C6	H26	1.095300
C6	H27	1.095404
C7	H30	1.090170
C7	H28	1.089607
C7	H29	1.088352
C8	C10	1.390103
C8	C9	1.395665
C9	C13	1.380773
C9	H31	1.082872
C10	H32	1.081297
C10	C14	1.390896
C11	C13	1.390915
C11	C14	1.381798
C12	C16	1.400025
C13	H33	1.082855
C14	H34	1.082849
C15	C18	1.390559
C15	C17	1.390236
C16	H35	1.082044
C16	C19	1.376547
C17	H36	1.082439
C17	C22	1.388435
C18	H37	1.083062
C18	C23	1.386161
C19	H38	1.082344
C19	C21	1.394172
C20	H39	1.083999
C20	C21	1.378620
C21	H40	1.080822
C22	H41	1.082303
C22	C24	1.387418
C23	H42	1.082476
C23	C24	1.388604
C24	H43	1.082042

Solvation input


CPCM Dielectric	-0.02423596Eh
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	-1054.07797289	Eh
Nuclear Repulsion	1820.63248550	Eh
Electronic Energy	-2874.71045839	Eh
One Electron Energy	-5048.38661954	Eh
Two Electron Energy	2173.67616115	Eh
Potential Energy	-2103.57512134	Eh
Kinetic Energy	1049.49714844	Eh
Virial Ratio	2.00436478
Dispersion correction	-0.017168950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.88123	-5.27827	0.60296
y	-2.08436	1.25877	-0.82558
z	1.60376	-1.89746	-0.29370
μ [Debye]			2.70365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07797289	Eh
Final Single Point Energy	-1054.09514184
CPCM Dielectric	-0.02423596	Eh
Nuclear Repulsion	1820.6324855	Eh
Dispersion correction	-0.017168950	Eh

Report data

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