Pyriproxyfen_CONF500_octanol

Title:	Pyriproxyfen_CONF500_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349138
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_CONF500_octanol
O	0.987207	-0.219129	0.274912
O	3.462408	-1.451749	-0.104931
O	-3.833126	1.972003	-1.215019
N	5.651388	-1.674716	0.558615
C	3.316754	-0.322657	0.761469
C	2.191688	0.513649	0.193270
C	3.076603	-0.759057	2.195238
C	-0.167711	0.380121	-0.083378
C	-0.257462	1.659663	-0.620365
C	-1.333167	-0.364365	0.104176
C	-2.649056	1.436389	-0.778164
C	4.635673	-2.090916	-0.166391
C	-1.500069	2.184365	-0.957292
C	-2.565393	0.153684	-0.246160
C	-4.956491	1.911946	-0.443602
C	4.707836	-3.189736	-1.030798
C	-6.168933	1.886556	-1.123153
C	-4.928568	1.930272	0.946305
C	5.907813	-3.859808	-1.116900
C	6.805547	-2.334940	0.463411
C	6.992217	-3.430004	-0.352961
C	-7.356619	1.881838	-0.408462
C	-6.126853	1.914264	1.647749
C	-7.343310	1.890164	0.980105
H	4.215818	0.298503	0.714420
H	2.128343	1.440059	0.774920
H	2.415117	0.787102	-0.844667
H	2.226489	-1.436101	2.278615
H	3.952870	-1.260694	2.603075
H	2.877348	0.112697	2.820125
H	0.620791	2.268723	-0.785403
H	-1.265804	-1.362569	0.518850
H	-1.564890	3.181705	-1.374166
H	-3.455573	-0.446940	-0.105350
H	3.843319	-3.490539	-1.607806
H	-6.175316	1.875883	-2.206176
H	-3.989676	1.960902	1.484650
H	6.003867	-4.713952	-1.774832
H	7.616598	-1.961965	1.078789
H	7.948454	-3.932275	-0.393200
H	-8.297531	1.864589	-0.943550
H	-6.103751	1.926904	2.729991
H	-8.271631	1.880321	1.535936

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	1.412234
O1	C8	1.349558
O2	C5	1.430634
O2	C12	1.337484
O3	C15	1.364053
O3	C11	1.371038
N4	C20	1.333058
N4	C12	1.315497
C5	H25	1.093787
C5	C6	1.512624
C5	C7	1.517831
C6	H26	1.095703
C6	H27	1.096362
C7	H29	1.088951
C7	H30	1.090936
C7	H28	1.089970
C8	C10	1.395609
C8	C9	1.390553
C9	H31	1.081443
C9	C13	1.390289
C10	H32	1.083007
C10	C14	1.381843
C11	C14	1.391172
C11	C13	1.382652
C12	C16	1.399933
C13	H33	1.082900
C14	H34	1.083050
C15	C18	1.390308
C15	C17	1.390126
C16	C19	1.377082
C16	H35	1.082040
C17	C22	1.386147
C17	H36	1.083094
C18	H37	1.082715
C18	C23	1.388584
C19	C21	1.394370
C19	H38	1.082434
C20	C21	1.378577
C20	H39	1.084253
C21	H40	1.080872
C22	C24	1.388656
C22	H41	1.082558
C23	H42	1.082562
C23	C24	1.387839
C24	H43	1.082047

Solvation input


CPCM Dielectric	-0.02431492Eh
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	-1054.07817976	Eh
Nuclear Repulsion	1809.51703008	Eh
Electronic Energy	-2863.59520984	Eh
One Electron Energy	-5026.15764691	Eh
Two Electron Energy	2162.56243707	Eh
Potential Energy	-2103.56141776	Eh
Kinetic Energy	1049.48323800	Eh
Virial Ratio	2.00437829
Dispersion correction	-0.017102103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.41369	-3.58088	0.83281
y	-0.78641	0.67945	-0.10696
z	6.24380	-6.01220	0.23160
μ [Debye]			2.21391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07817976	Eh
Final Single Point Energy	-1054.09528186
CPCM Dielectric	-0.02431492	Eh
Nuclear Repulsion	1809.51703008	Eh
Dispersion correction	-0.017102103	Eh

Report data

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