Pyriproxyfen_CONF495_water

Title:	Pyriproxyfen_CONF495_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349014
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_CONF495_water
O	1.012259	-0.178936	0.295806
O	3.445027	-1.458138	-0.068214
O	-3.825809	1.956343	-1.237011
N	5.665649	-1.682125	0.501094
C	3.352588	-0.266666	0.719636
C	2.217925	0.543292	0.134112
C	3.157721	-0.592892	2.189084
C	-0.149799	0.406216	-0.074893
C	-0.241868	1.657678	-0.673490
C	-1.314259	-0.323306	0.167452
C	-2.635362	1.436041	-0.786347
C	4.604986	-2.125433	-0.139454
C	-1.486929	2.170140	-1.018727
C	-2.549913	0.182021	-0.190745
C	-4.948169	1.906989	-0.455032
C	4.607719	-3.283215	-0.925933
C	-6.162194	1.811440	-1.124110
C	-4.911051	2.003661	0.931139
C	5.785425	-3.989446	-1.025303
C	6.797911	-2.380633	0.393799
C	6.917030	-3.534670	-0.349416
C	-7.345393	1.815963	-0.401266
C	-6.104201	1.996259	1.641489
C	-7.323507	1.903513	0.984478
H	4.256978	0.333754	0.593039
H	2.174782	1.502856	0.659950
H	2.409393	0.750840	-0.924594
H	4.039401	-1.076824	2.604871
H	2.991331	0.326530	2.751339
H	2.302376	-1.248142	2.351143
H	0.636056	2.253838	-0.880280
H	-1.245942	-1.299519	0.630789
H	-1.553259	3.145260	-1.484151
H	-3.439756	-0.406775	-0.006560
H	3.707850	-3.600939	-1.435298
H	-6.175178	1.739507	-2.204408
H	-3.969457	2.088539	1.458528
H	5.827126	-4.889711	-1.624045
H	7.648623	-1.987317	0.937660
H	7.858258	-4.062800	-0.400579
H	-8.288274	1.743614	-0.927438
H	-6.075339	2.070649	2.720734
H	-8.247690	1.901512	1.546581

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	1.414704
O1	C8	1.352849
O2	C5	1.431383
O2	C12	1.340098
O3	C15	1.368802
O3	C11	1.375128
N4	C20	1.334707
N4	C12	1.315990
C5	C7	1.517786
C5	C6	1.512062
C5	H25	1.092910
C6	H27	1.095716
C6	H26	1.095048
C7	H28	1.088315
C7	H29	1.090483
C7	H30	1.089601
C8	C10	1.395314
C8	C9	1.390307
C9	H31	1.081166
C9	C13	1.389958
C10	C14	1.382209
C10	H32	1.082747
C11	C14	1.390902
C11	C13	1.382679
C12	C16	1.399648
C13	H33	1.082533
C14	H34	1.082786
C15	C18	1.390034
C15	C17	1.389479
C16	C19	1.376818
C16	H35	1.081742
C17	C22	1.386537
C17	H36	1.082768
C18	H37	1.082563
C18	C23	1.388618
C19	C21	1.394337
C19	H38	1.081993
C20	C21	1.377810
C20	H39	1.083602
C21	H40	1.080486
C22	C24	1.388679
C22	H41	1.082181
C23	C24	1.388154
C23	H42	1.082191
C24	H43	1.081701

Solvation input


CPCM Dielectric	-0.02895108Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.06805426	Eh
Nuclear Repulsion	1809.53074079	Eh
Electronic Energy	-2863.59879505	Eh
One Electron Energy	-5026.40424476	Eh
Two Electron Energy	2162.80544971	Eh
Potential Energy	-2103.53857255	Eh
Kinetic Energy	1049.47051829	Eh
Virial Ratio	2.00438081
Dispersion correction	-0.017096120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.51427	-3.69403	0.82025
y	-0.50213	0.40520	-0.09693
z	6.11470	-5.88131	0.23339
μ [Debye]			2.18161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06805426	Eh
Final Single Point Energy	-1054.08515038
CPCM Dielectric	-0.02895108	Eh
Nuclear Repulsion	1809.53074079	Eh
Dispersion correction	-0.017096120	Eh

Report data

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