Pyriproxyfen_CONF98_octanol

Title:	Pyriproxyfen_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349102
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_CONF98_octanol
O	2.613554	1.964103	-0.798672
O	3.165887	-0.460610	0.682642
O	-2.369508	0.797320	1.236683
N	2.633009	-2.051757	-0.889760
C	4.125199	0.136818	-0.195095
C	3.451318	0.937133	-1.302461
C	5.017368	0.984159	0.688280
C	1.367140	1.634892	-0.363029
C	0.919947	2.249369	0.801343
C	0.515201	0.769455	-1.042654
C	-1.179340	1.096558	0.629817
C	2.412542	-1.489387	0.278277
C	-0.350307	1.993253	1.288628
C	-0.748475	0.489615	-0.541204
C	-3.504470	0.565513	0.517202
C	1.406439	-1.906865	1.157315
C	-4.392542	-0.361932	1.047984
C	-3.818162	1.253749	-0.648917
C	0.596989	-2.945594	0.756850
C	1.842900	-3.060510	-1.260067
C	0.810561	-3.543681	-0.484774
C	-5.601550	-0.597150	0.411516
C	-5.027760	0.999287	-1.280640
C	-5.924306	0.077494	-0.758014
H	4.725743	-0.637867	-0.682537
H	4.230892	1.435028	-1.882086
H	2.919789	0.277761	-1.990987
H	5.775982	1.481196	0.083006
H	4.457605	1.751898	1.223965
H	5.534819	0.365928	1.422095
H	1.571547	2.933150	1.330961
H	0.820446	0.288303	-1.962455
H	-0.686998	2.471858	2.199783
H	-1.379197	-0.213471	-1.070520
H	1.265155	-1.409602	2.107655
H	-4.136801	-0.889146	1.958571
H	-3.139454	1.989095	-1.061905
H	-0.201205	-3.288910	1.402279
H	2.050588	-3.495229	-2.231416
H	0.192409	-4.357760	-0.835918
H	-6.290091	-1.319058	0.831424
H	-5.272007	1.538204	-2.187014
H	-6.866255	-0.111353	-1.255724

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	1.417857
O1	C8	1.360776
O2	C5	1.430951
O2	C12	1.337693
O3	C15	1.363644
O3	C11	1.369062
N4	C20	1.333785
N4	C12	1.314981
C5	H25	1.094710
C5	C7	1.514696
C5	C6	1.523443
C6	H26	1.091604
C6	H27	1.091496
C7	H29	1.090741
C7	H30	1.090160
C7	H28	1.090366
C8	C9	1.390441
C8	C10	1.391643
C9	H31	1.082882
C9	C13	1.384409
C10	C14	1.388034
C10	H32	1.081996
C11	C14	1.387557
C11	C13	1.387584
C12	C16	1.399728
C13	H33	1.082879
C14	H34	1.082735
C15	C18	1.389930
C15	C17	1.389444
C16	H35	1.081840
C16	C19	1.376423
C17	H36	1.082833
C17	C22	1.386405
C18	H37	1.082561
C18	C23	1.388147
C19	C21	1.394615
C19	H38	1.082385
C20	C21	1.378498
C20	H39	1.084266
C21	H40	1.080805
C22	C24	1.388206
C22	H41	1.082387
C23	H42	1.082406
C23	C24	1.388033
C24	H43	1.081964

Solvation input


CPCM Dielectric	-0.02304230Eh
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	-1054.07314189	Eh
Nuclear Repulsion	1998.38846759	Eh
Electronic Energy	-3052.46160948	Eh
One Electron Energy	-5404.22845721	Eh
Two Electron Energy	2351.76684773	Eh
Potential Energy	-2103.56665905	Eh
Kinetic Energy	1049.49351716	Eh
Virial Ratio	2.00436365
Dispersion correction	-0.022432681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.29397	-5.35713	-0.06317
y	-0.99637	0.18198	-0.81439
z	-2.38641	1.81329	-0.57312
μ [Debye]			2.53631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07314189	Eh
Final Single Point Energy	-1054.09557457
CPCM Dielectric	-0.0230423	Eh
Nuclear Repulsion	1998.38846759	Eh
Dispersion correction	-0.022432681	Eh

Report data

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